Task 38613963

Name p38_A27_A18_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND9863_0
Workunit 31566372
Created 17 Apr 2026, 5:23:38 UTC
Sent 17 Apr 2026, 5:23:39 UTC
Report deadline 22 Apr 2026, 5:23:39 UTC
Received 18 Apr 2026, 5:32:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 592673
Run time 5 hours 28 min 57 sec
CPU time 5 hours 28 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,994.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 662.42 MB
Peak swap size 6.90 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
02:04:17 (11236): wrapper (7.9.26016): starting
02:04:17 (11236): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A18_0.pdb
QB_A27_A18_0.xml
QB_A27_A18.inpcrd
QB_A27_A18_input.yaml
QB_A27_A18.pdb
QB_A27_A18.prmtop
QB_A27_A18_sys.xml
run.bat
run.sh
02:04:19 (11236): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:04:20 (11236): 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\5\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\5\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
07:28:33 (11236): C:/Windows/system32/cmd.exe exited; CPU time 19737.859375
07:28:33 (11236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 238062019 bytes.
Dumping objects ->
{3835326} normal block at 0x00000181D75E4140, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x00000181D75E4AE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000181D75E4300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835293} normal block at 0x00000181D75E4BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x00000181D75E4A70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835251} normal block at 0x00000181D91DB930, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000181D75B7BB0, 200 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) : {3835237} normal block at 0x00000181D75C05E0, 8 bytes long.
 Data: <  &#249;&#216;    > 00 00 F9 D8 81 01 00 00 
{3834587} normal block at 0x00000181D75B7EE0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x00000181D75C0590, 8 bytes long.
 Data: <0&#138;^&#215;    > 30 8A 5E D7 81 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000181D75C0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000181D75A5CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000181D75B6750, 16 bytes long.
 Data: <( \&#215;            > 28 1E 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000181D75B6700, 16 bytes long.
 Data: <  \&#215;            > 00 1E 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000181D75BCB30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x00000181D75B6610, 16 bytes long.
 Data: <&#216; \&#215;            > D8 1D 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000181D75B65C0, 16 bytes long.
 Data: <&#176; \&#215;            > B0 1D 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000181D75B64D0, 16 bytes long.
 Data: <  \&#215;            > 88 1D 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000181D75B6430, 16 bytes long.
 Data: <` \&#215;            > 60 1D 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000181D75BAA80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x00000181D75B6390, 16 bytes long.
 Data: <x\Z&#215;            > 78 5C 5A D7 81 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000181D75BCDD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x00000181D75B5EE0, 16 bytes long.
 Data: <P\Z&#215;            > 50 5C 5A D7 81 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000181D75B5E40, 16 bytes long.
 Data: <(\Z&#215;            > 28 5C 5A D7 81 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000181D75B5DF0, 16 bytes long.
 Data: < \Z&#215;            > 00 5C 5A D7 81 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000181D75B6340, 16 bytes long.
 Data: <&#216;[Z&#215;            > D8 5B 5A D7 81 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000181D75C04A0, 16 bytes long.
 Data: <&#176;[Z&#215;            > B0 5B 5A D7 81 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000181D75C03B0, 16 bytes long.
 Data: < [Z&#215;            > 88 5B 5A D7 81 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000181D75BCE30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x00000181D75C0270, 16 bytes long.
 Data: <`[Z&#215;            > 60 5B 5A D7 81 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000181D75A5B60, 320 bytes long.
 Data: <p \&#215;    0&#206;[&#215;    > 70 02 5C D7 81 01 00 00 30 CE 5B D7 81 01 00 00 
{269} normal block at 0x00000181D75C0540, 16 bytes long.
 Data: <@ \&#215;            > 40 1D 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000181D75C0220, 16 bytes long.
 Data: <  \&#215;            > 18 1D 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000181D75BC770, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x00000181D75C0130, 16 bytes long.
 Data: <&#240; \&#215;            > F0 1C 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000181D75BC350, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x00000181D75C0310, 16 bytes long.
 Data: <8 \&#215;            > 38 1C 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000181D75C0450, 16 bytes long.
 Data: <  \&#215;            > 10 1C 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000181D75C04F0, 16 bytes long.
 Data: <&#232; \&#215;            > E8 1B 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000181D75C02C0, 16 bytes long.
 Data: <&#192; \&#215;            > C0 1B 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000181D75C0040, 16 bytes long.
 Data: <  \&#215;            > 98 1B 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000181D75C00E0, 16 bytes long.
 Data: <p \&#215;            > 70 1B 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000181D75BFFF0, 16 bytes long.
 Data: < &#173;[&#215;            > 20 AD 5B D7 81 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000181D75BAD20, 40 bytes long.
 Data: <&#240; [&#215;    0&#185; &#217;    > F0 FF 5B D7 81 01 00 00 30 B9 1D D9 81 01 00 00 
{255} normal block at 0x00000181D75C01D0, 16 bytes long.
 Data: <P \&#215;            > 50 1B 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000181D75C0180, 16 bytes long.
 Data: <( \&#215;            > 28 1B 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000181D75BC3B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x00000181D75C0360, 16 bytes long.
 Data: <  \&#215;            > 00 1B 5C D7 81 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000181D75C1B00, 992 bytes long.
 Data: <` \&#215;    &#176;&#195;[&#215;    > 60 03 5C D7 81 01 00 00 B0 C3 5B D7 81 01 00 00 
{87} normal block at 0x00000181D75BCA70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000181D75B5C10, 16 bytes long.
 Data: < &#170;[&#215;            > 10 AA 5B D7 81 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x00000181D75BAA10, 40 bytes long.
 Data: < \[&#215;    p&#202;[&#215;    > 10 5C 5B D7 81 01 00 00 70 CA 5B D7 81 01 00 00 
{64} normal block at 0x00000181D75B5FD0, 16 bytes long.
 Data: < &#234;>%&#246;           > 80 EA 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000181D75B6570, 16 bytes long.
 Data: <@&#233;>%&#246;           > 40 E9 3E 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000181D75B6B60, 16 bytes long.
 Data: <&#248;W;%&#246;           > F8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000181D75B60C0, 16 bytes long.
 Data: <&#216;W;%&#246;           > D8 57 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000181D75B6A70, 16 bytes long.
 Data: <P ;%&#246;           > 50 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000181D75B6480, 16 bytes long.
 Data: <0 ;%&#246;           > 30 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000181D75B69D0, 16 bytes long.
 Data: <&#224; ;%&#246;           > E0 02 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000181D75B6AC0, 16 bytes long.
 Data: <  ;%&#246;           > 10 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000181D75B62F0, 16 bytes long.
 Data: <p ;%&#246;           > 70 04 3B 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000181D75B6980, 16 bytes long.
 Data: < &#192;9%&#246;           > 18 C0 39 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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