Task 38618874

Name p38_2_A07_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND0745_1
Workunit 31569406
Created 18 Apr 2026, 16:33:44 UTC
Sent 18 Apr 2026, 16:33:52 UTC
Report deadline 23 Apr 2026, 16:33:52 UTC
Received 19 Apr 2026, 7:53:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626541
Run time 14 hours 55 min 25 sec
CPU time 10 hours 31 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,467.98 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 628.29 MB
Peak swap size 3.71 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:59:34 (14084): wrapper (7.9.26016): starting
09:59:35 (14084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
09:59:40 (14084): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:59:40 (14084): 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
00:52:16 (14084): C:/Windows/system32/cmd.exe exited; CPU time 37879.671875
00:52:16 (14084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 474685771 bytes.
Dumping objects ->
{3835211} normal block at 0x000002389D6062C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000002389D606250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002389D606100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835178} normal block at 0x000002389D606330, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835167} normal block at 0x000002389D606090, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835136} normal block at 0x000002389F12A540, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835125} normal block at 0x000002389D64EDC0, 140 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) : {3835121} normal block at 0x000002389D5FCD70, 8 bytes long.
 Data: <  \ 8   > 00 00 5C 9D 38 02 00 00 
{3834520} normal block at 0x000002389D64F100, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000002389D5FD180, 8 bytes long.
 Data: <&#160;&#212;^ 8   > A0 D4 5E 9D 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000002389D5F0750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002389D5F1E90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000002389D604EE0, 16 bytes long.
 Data: <&#200;[` 8           > C8 5B 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002389D6052F0, 16 bytes long.
 Data: <&#160;[` 8           > A0 5B 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002389D6009E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000002389D6045D0, 16 bytes long.
 Data: <x[` 8           > 78 5B 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002389D604E90, 16 bytes long.
 Data: <P[` 8           > 50 5B 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002389D604580, 16 bytes long.
 Data: <([` 8           > 28 5B 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002389D604990, 16 bytes long.
 Data: < [` 8           > 00 5B 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002389D605D10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000002389D604FD0, 16 bytes long.
 Data: <&#248;&#239;^ 8           > F8 EF 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002389D600C20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000002389D605250, 16 bytes long.
 Data: <&#208;&#239;^ 8           > D0 EF 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002389D605340, 16 bytes long.
 Data: <&#168;&#239;^ 8           > A8 EF 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002389D604E40, 16 bytes long.
 Data: < &#239;^ 8           > 80 EF 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002389D604D50, 16 bytes long.
 Data: <X&#239;^ 8           > 58 EF 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002389D604620, 16 bytes long.
 Data: <0&#239;^ 8           > 30 EF 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002389D604F30, 16 bytes long.
 Data: < &#239;^ 8           > 08 EF 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002389D600140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000002389D604DF0, 16 bytes long.
 Data: <&#224;&#238;^ 8           > E0 EE 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002389D5EEEE0, 320 bytes long.
 Data: <&#240;M` 8   @ ` 8   > F0 4D 60 9D 38 02 00 00 40 01 60 9D 38 02 00 00 
{266} normal block at 0x000002389D604DA0, 16 bytes long.
 Data: <&#224;Z` 8           > E0 5A 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002389D604D00, 16 bytes long.
 Data: <&#184;Z` 8           > B8 5A 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002389D600380, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000002389D604530, 16 bytes long.
 Data: < Z` 8           > 90 5A 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002389D600BC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000002389D6044E0, 16 bytes long.
 Data: <&#216;Y` 8           > D8 59 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002389D604940, 16 bytes long.
 Data: <&#176;Y` 8           > B0 59 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002389D604670, 16 bytes long.
 Data: < Y` 8           > 88 59 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002389D6048F0, 16 bytes long.
 Data: <`Y` 8           > 60 59 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002389D605070, 16 bytes long.
 Data: <8Y` 8           > 38 59 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002389D605390, 16 bytes long.
 Data: < Y` 8           > 10 59 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002389D6053E0, 16 bytes long.
 Data: < &#208;^ 8           > 00 D0 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002389D5ED000, 40 bytes long.
 Data: <&#224;S` 8   @&#165; &#159;8   > E0 53 60 9D 38 02 00 00 40 A5 12 9F 38 02 00 00 
{252} normal block at 0x000002389D605200, 16 bytes long.
 Data: <&#240;X` 8           > F0 58 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002389D605430, 16 bytes long.
 Data: <&#200;X` 8           > C8 58 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002389D600320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000002389D605110, 16 bytes long.
 Data: <&#160;X` 8           > A0 58 60 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000002389D6058A0, 992 bytes long.
 Data: < Q` 8     ` 8   > 10 51 60 9D 38 02 00 00 20 03 60 9D 38 02 00 00 
{84} normal block at 0x000002389D600620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000002389D5FD270, 16 bytes long.
 Data: < &#196;^ 8           > 00 C4 5E 9D 38 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002389D5EC400, 40 bytes long.
 Data: <p&#210;_ 8     ` 8   > 70 D2 5F 9D 38 02 00 00 20 06 60 9D 38 02 00 00 
{61} normal block at 0x000002389D5FDB30, 16 bytes long.
 Data: < &#234;H&#241;&#247;           > 80 EA 48 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002389D5FD8B0, 16 bytes long.
 Data: <@&#233;H&#241;&#247;           > 40 E9 48 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002389D5FD950, 16 bytes long.
 Data: <&#248;WE&#241;&#247;           > F8 57 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002389D5FCC30, 16 bytes long.
 Data: <&#216;WE&#241;&#247;           > D8 57 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002389D5FD130, 16 bytes long.
 Data: <P E&#241;&#247;           > 50 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002389D5FCEB0, 16 bytes long.
 Data: <0 E&#241;&#247;           > 30 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002389D5FD220, 16 bytes long.
 Data: <&#224; E&#241;&#247;           > E0 02 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002389D5FD0E0, 16 bytes long.
 Data: <  E&#241;&#247;           > 10 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002389D5FD400, 16 bytes long.
 Data: <p E&#241;&#247;           > 70 04 45 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002389D5FCFF0, 16 bytes long.
 Data: < &#192;C&#241;&#247;           > 18 C0 43 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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