Task 38628591

Name MCL1_RE_A24_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND2674_0
Workunit 31578205
Created 24 Apr 2026, 20:08:37 UTC
Sent 24 Apr 2026, 20:08:44 UTC
Report deadline 29 Apr 2026, 20:08:44 UTC
Received 25 Apr 2026, 14:29:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 3 hours 23 min 25 sec
CPU time 3 hours 23 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 516.16 MB
Peak swap size 14.12 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:13:34 (15372): wrapper (7.9.26016): starting
13:13:34 (15372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A19_0.pdb
QB_A24_A19_0.xml
QB_A24_A19.inpcrd
QB_A24_A19_input.yaml
QB_A24_A19.pdb
QB_A24_A19.prmtop
QB_A24_A19_sys.xml
run.bat
run.sh
13:13:35 (15372): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:13:35 (15372): 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_GPUGRID\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_GPUGRID\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
16:28:42 (15372): C:/Windows/system32/cmd.exe exited; CPU time 12205.250000
16:28:42 (15372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 193484783 bytes.
Dumping objects ->
{3835304} normal block at 0x000001EB53A9B660, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001EB51C95390, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x000001EB51C95A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x000001EB51C959B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000001EB51C95710, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x000001EB53A9A460, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x000001EB51CBA8F0, 180 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) : {3835215} normal block at 0x000001EB51C8DD70, 8 bytes long.
 Data: <  &#198;Q&#235;   > 00 00 C6 51 EB 01 00 00 
{3834590} normal block at 0x000001EB51CBA710, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001EB51C8DFA0, 8 bytes long.
 Data: <&#192;O&#175;S&#235;   > C0 4F AF 53 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EB51C81090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EB51C81CC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001EB51C96CF0, 16 bytes long.
 Data: < r&#201;Q&#235;           > 18 72 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EB51C964D0, 16 bytes long.
 Data: <&#240;q&#201;Q&#235;           > F0 71 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EB51C903E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001EB51C96700, 16 bytes long.
 Data: <&#200;q&#201;Q&#235;           > C8 71 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EB51C96C50, 16 bytes long.
 Data: <&#160;q&#201;Q&#235;           > A0 71 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EB51C96C00, 16 bytes long.
 Data: <xq&#201;Q&#235;           > 78 71 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EB51C96A20, 16 bytes long.
 Data: <Pq&#201;Q&#235;           > 50 71 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EB51C955C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001EB51C962F0, 16 bytes long.
 Data: <x&#200;&#199;Q&#235;           > 78 C8 C7 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EB51C8F8A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001EB51C96480, 16 bytes long.
 Data: <P&#200;&#199;Q&#235;           > 50 C8 C7 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EB51C96660, 16 bytes long.
 Data: <(&#200;&#199;Q&#235;           > 28 C8 C7 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EB51C96E80, 16 bytes long.
 Data: < &#200;&#199;Q&#235;           > 00 C8 C7 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EB51C95F80, 16 bytes long.
 Data: <&#216;&#199;&#199;Q&#235;           > D8 C7 C7 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EB51C963E0, 16 bytes long.
 Data: <&#176;&#199;&#199;Q&#235;           > B0 C7 C7 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EB51C965C0, 16 bytes long.
 Data: < &#199;&#199;Q&#235;           > 88 C7 C7 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EB51C8FE40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001EB51C96390, 16 bytes long.
 Data: <`&#199;&#199;Q&#235;           > 60 C7 C7 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EB51C7C760, 320 bytes long.
 Data: < c&#201;Q&#235;   @&#254;&#200;Q&#235;   > 90 63 C9 51 EB 01 00 00 40 FE C8 51 EB 01 00 00 
{274} normal block at 0x000001EB51C96CA0, 16 bytes long.
 Data: <0q&#201;Q&#235;           > 30 71 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EB51C96B60, 16 bytes long.
 Data: < q&#201;Q&#235;           > 08 71 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EB51C901A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001EB51C962A0, 16 bytes long.
 Data: <&#224;p&#201;Q&#235;           > E0 70 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EB51C90740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001EB51C96110, 16 bytes long.
 Data: <(p&#201;Q&#235;           > 28 70 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EB51C96570, 16 bytes long.
 Data: < p&#201;Q&#235;           > 00 70 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EB51C969D0, 16 bytes long.
 Data: <&#216;o&#201;Q&#235;           > D8 6F C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EB51C96E30, 16 bytes long.
 Data: <&#176;o&#201;Q&#235;           > B0 6F C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EB51C96610, 16 bytes long.
 Data: < o&#201;Q&#235;           > 88 6F C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EB51C96250, 16 bytes long.
 Data: <`o&#201;Q&#235;           > 60 6F C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EB51C960C0, 16 bytes long.
 Data: <pT&#201;Q&#235;           > 70 54 C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EB51C95470, 40 bytes long.
 Data: <&#192;`&#201;Q&#235;   `&#164;&#169;S&#235;   > C0 60 C9 51 EB 01 00 00 60 A4 A9 53 EB 01 00 00 
{260} normal block at 0x000001EB51C96BB0, 16 bytes long.
 Data: <@o&#201;Q&#235;           > 40 6F C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EB51C96520, 16 bytes long.
 Data: < o&#201;Q&#235;           > 18 6F C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EB51C8FD20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001EB51C95F30, 16 bytes long.
 Data: <&#240;n&#201;Q&#235;           > F0 6E C9 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EB51C96EF0, 992 bytes long.
 Data: <0_&#201;Q&#235;    &#253;&#200;Q&#235;   > 30 5F C9 51 EB 01 00 00 20 FD C8 51 EB 01 00 00 
{92} normal block at 0x000001EB51C8FD80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001EB51C8DD20, 16 bytes long.
 Data: <&#240;&#240;&#199;Q&#235;           > F0 F0 C7 51 EB 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EB51C7F0F0, 40 bytes long.
 Data: < &#221;&#200;Q&#235;    &#253;&#200;Q&#235;   > 20 DD C8 51 EB 01 00 00 80 FD C8 51 EB 01 00 00 
{69} normal block at 0x000001EB51C8E360, 16 bytes long.
 Data: < &#234;+A&#246;           > 80 EA 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EB51C8DB40, 16 bytes long.
 Data: <@&#233;+A&#246;           > 40 E9 2B 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001EB51C8E310, 16 bytes long.
 Data: <&#248;W(A&#246;           > F8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001EB51C8DA50, 16 bytes long.
 Data: <&#216;W(A&#246;           > D8 57 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EB51C8D960, 16 bytes long.
 Data: <P (A&#246;           > 50 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EB51C8DEB0, 16 bytes long.
 Data: <0 (A&#246;           > 30 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EB51C8DAF0, 16 bytes long.
 Data: <&#224; (A&#246;           > E0 02 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EB51C8E270, 16 bytes long.
 Data: <  (A&#246;           > 10 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EB51C8E040, 16 bytes long.
 Data: <p (A&#246;           > 70 04 28 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EB51C8D910, 16 bytes long.
 Data: < &#192;&A&#246;           > 18 C0 26 41 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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