Task 38619979

Name p38_A27_A25_r0_1-QUICO_ATM_OpenFF_p38-2-6-RND8322_1
Workunit 31571109
Created 19 Apr 2026, 3:52:38 UTC
Sent 19 Apr 2026, 3:52:40 UTC
Report deadline 24 Apr 2026, 3:52:40 UTC
Received 20 Apr 2026, 12:04:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 7 hours 56 min 17 sec
CPU time 7 hours 8 min 32 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.06 MB
Peak swap size 12.95 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:21:30 (14200): wrapper (7.9.26016): starting
05:21:30 (14200): 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
05:21:32 (14200): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:21:32 (14200): 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
13:17:07 (14200): C:/Windows/system32/cmd.exe exited; CPU time 25712.406250
13:17:07 (14200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 334346977 bytes.
Dumping objects ->
{3835567} normal block at 0x000001EA937B6350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000001EA937B6190, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000001EA937B66D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000001EA937B6660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000001EA937B65F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000001EA955167D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835481} normal block at 0x000001EA937B6F20, 235 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) : {3835478} normal block at 0x000001EA937AEE30, 8 bytes long.
 Data: <  t&#147;&#234;   > 00 00 74 93 EA 01 00 00 
{3834701} normal block at 0x000001EA937B6DF0, 235 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 0x000001EA937AF790, 8 bytes long.
 Data: <&#176;&#233; &#147;&#234;   > B0 E9 88 93 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001EA937A2A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EA937A3310, 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 0x000001EA937B7550, 16 bytes long.
 Data: <  {&#147;&#234;           > 18 18 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001EA937B7B90, 16 bytes long.
 Data: <&#240; {&#147;&#234;           > F0 17 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA937B27F0, 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 0x000001EA937B7910, 16 bytes long.
 Data: <&#200; {&#147;&#234;           > C8 17 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA937B76E0, 16 bytes long.
 Data: <&#160; {&#147;&#234;           > A0 17 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA937B79B0, 16 bytes long.
 Data: <x {&#147;&#234;           > 78 17 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EA937B7500, 16 bytes long.
 Data: <P {&#147;&#234;           > 50 17 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA937A7670, 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 0x000001EA937B7280, 16 bytes long.
 Data: <&#168; z&#147;&#234;           > A8 18 7A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EA937B24F0, 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 0x000001EA937B7690, 16 bytes long.
 Data: <  z&#147;&#234;           > 80 18 7A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA937B7460, 16 bytes long.
 Data: <X z&#147;&#234;           > 58 18 7A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EA937B7B40, 16 bytes long.
 Data: <0 z&#147;&#234;           > 30 18 7A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA937B8040, 16 bytes long.
 Data: <  z&#147;&#234;           > 08 18 7A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA937B7F50, 16 bytes long.
 Data: <&#224; z&#147;&#234;           > E0 17 7A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EA937B7410, 16 bytes long.
 Data: <&#184; z&#147;&#234;           > B8 17 7A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA937B25B0, 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 0x000001EA937B7CD0, 16 bytes long.
 Data: <  z&#147;&#234;           > 90 17 7A 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EA937A1790, 320 bytes long.
 Data: <&#208;|{&#147;&#234;   &#176;%{&#147;&#234;   > D0 7C 7B 93 EA 01 00 00 B0 25 7B 93 EA 01 00 00 
{272} normal block at 0x000001EA937B7D70, 16 bytes long.
 Data: <0 {&#147;&#234;           > 30 17 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001EA937B7A00, 16 bytes long.
 Data: <  {&#147;&#234;           > 08 17 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA937B2AF0, 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 0x000001EA937B78C0, 16 bytes long.
 Data: <&#224; {&#147;&#234;           > E0 16 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EA937B2BB0, 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 0x000001EA937B7C30, 16 bytes long.
 Data: <( {&#147;&#234;           > 28 16 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA937B7640, 16 bytes long.
 Data: <  {&#147;&#234;           > 00 16 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA937B7AF0, 16 bytes long.
 Data: <&#216; {&#147;&#234;           > D8 15 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA937B73C0, 16 bytes long.
 Data: <&#176; {&#147;&#234;           > B0 15 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EA937B7370, 16 bytes long.
 Data: <  {&#147;&#234;           > 88 15 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EA937B7E60, 16 bytes long.
 Data: <` {&#147;&#234;           > 60 15 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001EA937B7190, 16 bytes long.
 Data: < &#196;y&#147;&#234;           > 20 C4 79 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EA9379C420, 40 bytes long.
 Data: < q{&#147;&#234;   &#208;gQ&#149;&#234;   > 90 71 7B 93 EA 01 00 00 D0 67 51 95 EA 01 00 00 
{258} normal block at 0x000001EA937B7AA0, 16 bytes long.
 Data: <@ {&#147;&#234;           > 40 15 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001EA937B71E0, 16 bytes long.
 Data: <  {&#147;&#234;           > 18 15 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EA937B2310, 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 0x000001EA937B74B0, 16 bytes long.
 Data: <&#240; {&#147;&#234;           > F0 14 7B 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001EA937B14F0, 992 bytes long.
 Data: <&#176;t{&#147;&#234;    #{&#147;&#234;   > B0 74 7B 93 EA 01 00 00 10 23 7B 93 EA 01 00 00 
{90} normal block at 0x000001EA937B2790, 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 0x000001EA937AE9D0, 16 bytes long.
 Data: <&#160;&#174;y&#147;&#234;           > A0 AE 79 93 EA 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001EA9379AEA0, 40 bytes long.
 Data: <&#208;&#233;z&#147;&#234;    '{&#147;&#234;   > D0 E9 7A 93 EA 01 00 00 90 27 7B 93 EA 01 00 00 
{67} normal block at 0x000001EA937AF510, 16 bytes long.
 Data: < &#234;\ &#246;           > 80 EA 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EA937AF470, 16 bytes long.
 Data: <@&#233;\ &#246;           > 40 E9 5C 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA937AF740, 16 bytes long.
 Data: <&#248;WY &#246;           > F8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA937AF330, 16 bytes long.
 Data: <&#216;WY &#246;           > D8 57 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA937AF420, 16 bytes long.
 Data: <P Y &#246;           > 50 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EA937AF380, 16 bytes long.
 Data: <0 Y &#246;           > 30 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EA937AEDE0, 16 bytes long.
 Data: <&#224; Y &#246;           > E0 02 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EA937AECA0, 16 bytes long.
 Data: <  Y &#246;           > 10 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EA937AF4C0, 16 bytes long.
 Data: <p Y &#246;           > 70 04 59 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EA937AEC50, 16 bytes long.
 Data: < &#192;W &#246;           > 18 C0 57 04 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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