Task 38611095

Name p38_A30_A31_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND3971_0
Workunit 31563883
Created 15 Apr 2026, 16:00:46 UTC
Sent 15 Apr 2026, 16:00:49 UTC
Report deadline 20 Apr 2026, 16:00:49 UTC
Received 15 Apr 2026, 18:37:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 2 hours 33 min 48 sec
CPU time 2 hours 21 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.40 MB
Peak swap size 13.31 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
18:03:51 (12928): wrapper (7.9.26016): starting
18:03:51 (12928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
18:03:52 (12928): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:03:52 (12928): 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
20:36:56 (12928): C:/Windows/system32/cmd.exe exited; CPU time 8481.953125
20:36:56 (12928): 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: 136548427 bytes.
Dumping objects ->
{3835629} normal block at 0x000001E6A38D6410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001E6A38D63A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001E6A38D6330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001E6A38D6800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001E6A38D6790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001E6A5689630, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001E6A569DE90, 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) : {3835540} normal block at 0x000001E6A38CCF40, 8 bytes long.
 Data: <   &#163;&#230;   > 00 00 88 A3 E6 01 00 00 
{3834716} normal block at 0x000001E6A569E2B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001E6A38CDC10, 8 bytes long.
 Data: <&#208;&#216;&#139;&#163;&#230;   > D0 D8 8B A3 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001E6A38C0750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E6A38C21B0, 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 0x000001E6A38D56B0, 16 bytes long.
 Data: <(` &#163;&#230;           > 28 60 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E6A38D5660, 16 bytes long.
 Data: < ` &#163;&#230;           > 00 60 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E6A38D0C60, 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 0x000001E6A38D4940, 16 bytes long.
 Data: <&#216;_ &#163;&#230;           > D8 5F 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E6A38D5750, 16 bytes long.
 Data: <&#176;_ &#163;&#230;           > B0 5F 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E6A38D4FD0, 16 bytes long.
 Data: < _ &#163;&#230;           > 88 5F 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E6A38D5480, 16 bytes long.
 Data: <`_ &#163;&#230;           > 60 5F 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E6A38D6720, 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 0x000001E6A38D4F80, 16 bytes long.
 Data: <&#216;&#251;&#139;&#163;&#230;           > D8 FB 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E6A38D07E0, 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 0x000001E6A38D5430, 16 bytes long.
 Data: <&#176;&#251;&#139;&#163;&#230;           > B0 FB 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E6A38D4F30, 16 bytes long.
 Data: < &#251;&#139;&#163;&#230;           > 88 FB 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E6A38D4C60, 16 bytes long.
 Data: <`&#251;&#139;&#163;&#230;           > 60 FB 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E6A38D5160, 16 bytes long.
 Data: <8&#251;&#139;&#163;&#230;           > 38 FB 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E6A38D52A0, 16 bytes long.
 Data: < &#251;&#139;&#163;&#230;           > 10 FB 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E6A38D5610, 16 bytes long.
 Data: <&#232;&#250;&#139;&#163;&#230;           > E8 FA 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E6A38D1020, 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 0x000001E6A38D55C0, 16 bytes long.
 Data: <&#192;&#250;&#139;&#163;&#230;           > C0 FA 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E6A38BFAC0, 320 bytes long.
 Data: <&#192;U &#163;&#230;      &#163;&#230;   > C0 55 8D A3 E6 01 00 00 20 10 8D A3 E6 01 00 00 
{273} normal block at 0x000001E6A38D53E0, 16 bytes long.
 Data: <@_ &#163;&#230;           > 40 5F 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E6A38D5340, 16 bytes long.
 Data: < _ &#163;&#230;           > 18 5F 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E6A38D12C0, 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 0x000001E6A38D5250, 16 bytes long.
 Data: <&#240;^ &#163;&#230;           > F0 5E 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E6A38D0BA0, 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 0x000001E6A38D4EE0, 16 bytes long.
 Data: <8^ &#163;&#230;           > 38 5E 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E6A38D5570, 16 bytes long.
 Data: < ^ &#163;&#230;           > 10 5E 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E6A38D51B0, 16 bytes long.
 Data: <&#232;] &#163;&#230;           > E8 5D 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E6A38D5390, 16 bytes long.
 Data: <&#192;] &#163;&#230;           > C0 5D 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E6A38D5520, 16 bytes long.
 Data: < ] &#163;&#230;           > 98 5D 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E6A38D52F0, 16 bytes long.
 Data: <p] &#163;&#230;           > 70 5D 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E6A38D5110, 16 bytes long.
 Data: <0&#212;&#139;&#163;&#230;           > 30 D4 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E6A38BD430, 40 bytes long.
 Data: < Q &#163;&#230;   0&#150;h&#165;&#230;   > 10 51 8D A3 E6 01 00 00 30 96 68 A5 E6 01 00 00 
{259} normal block at 0x000001E6A38D4A30, 16 bytes long.
 Data: <P] &#163;&#230;           > 50 5D 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E6A38D4CB0, 16 bytes long.
 Data: <(] &#163;&#230;           > 28 5D 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E6A38D0660, 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 0x000001E6A38D54D0, 16 bytes long.
 Data: < ] &#163;&#230;           > 00 5D 8D A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E6A38D5D00, 992 bytes long.
 Data: <&#208;T &#163;&#230;   `  &#163;&#230;   > D0 54 8D A3 E6 01 00 00 60 06 8D A3 E6 01 00 00 
{91} normal block at 0x000001E6A38D09C0, 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 0x000001E6A38CD7B0, 16 bytes long.
 Data: < &#222;&#139;&#163;&#230;           > 00 DE 8B A3 E6 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E6A38BDE00, 40 bytes long.
 Data: <&#176;&#215;&#140;&#163;&#230;   &#192;	 &#163;&#230;   > B0 D7 8C A3 E6 01 00 00 C0 09 8D A3 E6 01 00 00 
{68} normal block at 0x000001E6A38CD1C0, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E6A38CDB70, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E6A38CD170, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E6A38CD2B0, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E6A38CDA30, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E6A38CD120, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E6A38CD9E0, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E6A38CD0D0, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E6A38CD300, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E6A38CDD00, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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