Task 38645005

Name p38_3_A09_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND3736_1
Workunit 31589079
Created 11 May 2026, 14:51:36 UTC
Sent 11 May 2026, 14:51:41 UTC
Report deadline 16 May 2026, 14:51:41 UTC
Received 11 May 2026, 20:59:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 545155
Run time 5 hours 41 min 6 sec
CPU time 5 hours 33 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,316.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 637.88 MB
Peak swap size 3.78 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
08:17:29 (75928): wrapper (7.9.26016): starting
08:17:29 (75928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
08:17:39 (75928): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:17:39 (75928): 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
13:56:53 (75928): C:/Windows/system32/cmd.exe exited; CPU time 20017.546875
13:56:53 (75928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 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: 250146007 bytes.
Dumping objects ->
{3847662} normal block at 0x000001C6105082B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3847651} normal block at 0x000001C610507C20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3847640} normal block at 0x000001C610508240, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3847629} normal block at 0x000001C610508160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3847618} normal block at 0x000001C610508780, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3847587} normal block at 0x000001C610508D00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3847574} normal block at 0x000001C6104D7A40, 8 bytes long.
 Data: <  &#252; &#198;   > 00 00 FC 11 C6 01 00 00 
{3846282} normal block at 0x000001C6104D7770, 8 bytes long.
 Data: <&#192;D  &#198;   > C0 44 12 12 C6 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001C6104E0EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001C6104E1DF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001C6104E2DF0, 16 bytes long.
 Data: < HN &#198;           > 18 48 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001C6104E25D0, 16 bytes long.
 Data: <&#240;GN &#198;           > F0 47 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001C6104DBFA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001C6104E2DA0, 16 bytes long.
 Data: <&#200;GN &#198;           > C8 47 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C6104E2D50, 16 bytes long.
 Data: <&#160;GN &#198;           > A0 47 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C6104E2C10, 16 bytes long.
 Data: <xGN &#198;           > 78 47 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C6104E2580, 16 bytes long.
 Data: <PGN &#198;           > 50 47 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C6104DE280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001C6104E2BC0, 16 bytes long.
 Data: <  N &#198;           > 88 1D 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C6104DC9C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001C6104E2030, 16 bytes long.
 Data: <` N &#198;           > 60 1D 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C6104E2AD0, 16 bytes long.
 Data: <8 N &#198;           > 38 1D 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C6104E2620, 16 bytes long.
 Data: <  N &#198;           > 10 1D 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C6104E2210, 16 bytes long.
 Data: <&#232; N &#198;           > E8 1C 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C6104E2260, 16 bytes long.
 Data: <&#192; N &#198;           > C0 1C 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C6104E2A30, 16 bytes long.
 Data: <  N &#198;           > 98 1C 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C6104DBCA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001C6104E2D00, 16 bytes long.
 Data: <p N &#198;           > 70 1C 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C6104E1C70, 320 bytes long.
 Data: < -N &#198;   &#160;&#188;M &#198;   > 00 2D 4E 10 C6 01 00 00 A0 BC 4D 10 C6 01 00 00 
{283} normal block at 0x000001C6104E2B70, 16 bytes long.
 Data: <0GN &#198;           > 30 47 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C6104E2C60, 16 bytes long.
 Data: < GN &#198;           > 08 47 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C6104DC720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001C6104E2CB0, 16 bytes long.
 Data: <&#224;FN &#198;           > E0 46 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C6104DCB40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001C6104E29E0, 16 bytes long.
 Data: <(FN &#198;           > 28 46 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C6104E2E40, 16 bytes long.
 Data: < FN &#198;           > 00 46 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C6104E28A0, 16 bytes long.
 Data: <&#216;EN &#198;           > D8 45 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C6104E1FE0, 16 bytes long.
 Data: <&#176;EN &#198;           > B0 45 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C6104E2850, 16 bytes long.
 Data: < EN &#198;           > 88 45 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C6104E2990, 16 bytes long.
 Data: <`EN &#198;           > 60 45 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C6104E28F0, 16 bytes long.
 Data: < &#226;M &#198;           > 10 E2 4D 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C6104DE210, 40 bytes long.
 Data: <&#240;(N &#198;     P &#198;   > F0 28 4E 10 C6 01 00 00 00 8D 50 10 C6 01 00 00 
{269} normal block at 0x000001C6104E2800, 16 bytes long.
 Data: <@EN &#198;           > 40 45 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C6104E21C0, 16 bytes long.
 Data: < EN &#198;           > 18 45 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C6104DC0C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001C6104E27B0, 16 bytes long.
 Data: <&#240;DN &#198;           > F0 44 4E 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C6104E44F0, 992 bytes long.
 Data: <&#176;'N &#198;   &#192;&#192;M &#198;   > B0 27 4E 10 C6 01 00 00 C0 C0 4D 10 C6 01 00 00 
{101} normal block at 0x000001C6104DC420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001C6104D6FA0, 16 bytes long.
 Data: <`&#227;M &#198;           > 60 E3 4D 10 C6 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001C6104DE360, 40 bytes long.
 Data: <&#160;oM &#198;    &#196;M &#198;   > A0 6F 4D 10 C6 01 00 00 20 C4 4D 10 C6 01 00 00 
{78} normal block at 0x000001C6104D74F0, 16 bytes long.
 Data: < &#234;&#190;&#207;&#246;           > 80 EA BE CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001C6104D74A0, 16 bytes long.
 Data: <@&#233;&#190;&#207;&#246;           > 40 E9 BE CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001C6104D7D10, 16 bytes long.
 Data: <&#248;W&#187;&#207;&#246;           > F8 57 BB CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C6104D7450, 16 bytes long.
 Data: <&#216;W&#187;&#207;&#246;           > D8 57 BB CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C6104D7CC0, 16 bytes long.
 Data: <P &#187;&#207;&#246;           > 50 04 BB CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C6104D7310, 16 bytes long.
 Data: <0 &#187;&#207;&#246;           > 30 04 BB CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C6104D6F00, 16 bytes long.
 Data: <&#224; &#187;&#207;&#246;           > E0 02 BB CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C6104D7C70, 16 bytes long.
 Data: <  &#187;&#207;&#246;           > 10 04 BB CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C6104D73B0, 16 bytes long.
 Data: <p &#187;&#207;&#246;           > 70 04 BB CF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C6104D7180, 16 bytes long.
 Data: < &#192;&#185;&#207;&#246;           > 18 C0 B9 CF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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