Task 38615209

Name p38_2_A10_A06_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND5139_0
Workunit 31567511
Created 17 Apr 2026, 16:47:32 UTC
Sent 17 Apr 2026, 16:56:22 UTC
Report deadline 22 Apr 2026, 16:56:22 UTC
Received 18 Apr 2026, 11:33:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 9 hours 17 min 41 sec
CPU time 8 hours 47 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 637.58 MB
Peak swap size 2.23 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
22:17:26 (6332): wrapper (7.9.26016): starting
22:17:26 (6332): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A06_0.pdb
QB_A10_A06_0.xml
QB_A10_A06.inpcrd
QB_A10_A06_input.yaml
QB_A10_A06.pdb
QB_A10_A06.prmtop
QB_A10_A06_sys.xml
run.bat
run.sh
22:17:28 (6332): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:17:28 (6332): 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\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 'C:\ProgramData\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
07:33:18 (6332): C:/Windows/system32/cmd.exe exited; CPU time 31630.921875
07:33:18 (6332): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 427653105 bytes.
Dumping objects ->
{3835302} normal block at 0x000002A2DE7D0D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x000002A2DE7D1340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000002A2DE7D0CB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x000002A2DE7D0BD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000002A2DE7D1810, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x000002A2DE8C5100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x000002A2DE8DD650, 102 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) : {3835213} normal block at 0x000002A2DCCF77C0, 8 bytes long.
 Data: <  h&#222;&#162;   > 00 00 68 DE A2 02 00 00 
{3834564} normal block at 0x000002A2DE8DDA70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002A2DCCF76D0, 8 bytes long.
 Data: <&#224;&#198;&#206;&#220;&#162;   > E0 C6 CE DC A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002A2DCD013F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A2DCCE61D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002A2DCD03150, 16 bytes long.
 Data: < 6&#208;&#220;&#162;           > 98 36 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A2DCD02E30, 16 bytes long.
 Data: <p6&#208;&#220;&#162;           > 70 36 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A2DCCFC570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002A2DCD02BB0, 16 bytes long.
 Data: <H6&#208;&#220;&#162;           > 48 36 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A2DCD02DE0, 16 bytes long.
 Data: < 6&#208;&#220;&#162;           > 20 36 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A2DCD02B10, 16 bytes long.
 Data: <&#248;5&#208;&#220;&#162;           > F8 35 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A2DCD02CF0, 16 bytes long.
 Data: <&#208;5&#208;&#220;&#162;           > D0 35 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A2DCCFDF00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002A2DCD02A20, 16 bytes long.
 Data: <ha&#206;&#220;&#162;           > 68 61 CE DC A2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A2DCCFC4B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002A2DCD029D0, 16 bytes long.
 Data: <@a&#206;&#220;&#162;           > 40 61 CE DC A2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A2DCD028E0, 16 bytes long.
 Data: < a&#206;&#220;&#162;           > 18 61 CE DC A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A2DCD02610, 16 bytes long.
 Data: <&#240;`&#206;&#220;&#162;           > F0 60 CE DC A2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A2DCD02CA0, 16 bytes long.
 Data: <&#200;`&#206;&#220;&#162;           > C8 60 CE DC A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A2DCD02980, 16 bytes long.
 Data: <&#160;`&#206;&#220;&#162;           > A0 60 CE DC A2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A2DCD02890, 16 bytes long.
 Data: <x`&#206;&#220;&#162;           > 78 60 CE DC A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A2DCCFC390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002A2DCD03100, 16 bytes long.
 Data: <P`&#206;&#220;&#162;           > 50 60 CE DC A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2DCCE6050, 320 bytes long.
 Data: < 1&#208;&#220;&#162;    &#195;&#207;&#220;&#162;   > 00 31 D0 DC A2 02 00 00 90 C3 CF DC A2 02 00 00 
{272} normal block at 0x000002A2DCD022A0, 16 bytes long.
 Data: <&#176;5&#208;&#220;&#162;           > B0 35 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A2DCD026B0, 16 bytes long.
 Data: < 5&#208;&#220;&#162;           > 88 35 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A2DCCFC210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002A2DCD03010, 16 bytes long.
 Data: <`5&#208;&#220;&#162;           > 60 35 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2DCCFBEB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002A2DCD02930, 16 bytes long.
 Data: <&#168;4&#208;&#220;&#162;           > A8 34 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A2DCD025C0, 16 bytes long.
 Data: < 4&#208;&#220;&#162;           > 80 34 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A2DCD02570, 16 bytes long.
 Data: <X4&#208;&#220;&#162;           > 58 34 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A2DCD02D90, 16 bytes long.
 Data: <04&#208;&#220;&#162;           > 30 34 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A2DCD027F0, 16 bytes long.
 Data: < 4&#208;&#220;&#162;           > 08 34 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2DCD023E0, 16 bytes long.
 Data: <&#224;3&#208;&#220;&#162;           > E0 33 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A2DCD02660, 16 bytes long.
 Data: < &#222;&#207;&#220;&#162;           > 20 DE CF DC A2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A2DCCFDE20, 40 bytes long.
 Data: <`&&#208;&#220;&#162;    Q&#140;&#222;&#162;   > 60 26 D0 DC A2 02 00 00 00 51 8C DE A2 02 00 00 
{258} normal block at 0x000002A2DCD02700, 16 bytes long.
 Data: <&#192;3&#208;&#220;&#162;           > C0 33 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A2DCD02FC0, 16 bytes long.
 Data: < 3&#208;&#220;&#162;           > 98 33 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A2DCCFC6F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002A2DCD02390, 16 bytes long.
 Data: <p3&#208;&#220;&#162;           > 70 33 D0 DC A2 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002A2DCD03370, 992 bytes long.
 Data: < #&#208;&#220;&#162;   &#240;&#198;&#207;&#220;&#162;   > 90 23 D0 DC A2 02 00 00 F0 C6 CF DC A2 02 00 00 
{90} normal block at 0x000002A2DCCFCC90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002A2DCCF7540, 16 bytes long.
 Data: < &#222;&#207;&#220;&#162;           > 90 DE CF DC A2 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002A2DCCFDE90, 40 bytes long.
 Data: <@u&#207;&#220;&#162;    &#204;&#207;&#220;&#162;   > 40 75 CF DC A2 02 00 00 90 CC CF DC A2 02 00 00 
{67} normal block at 0x000002A2DCCF7BD0, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A2DCCF7A90, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A2DCCF7A40, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A2DCCF73B0, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A2DCCF7360, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A2DCCF7F40, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A2DCCF71D0, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A2DCCF7220, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A2DCCF72C0, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002A2DCCF7400, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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