Task 38624236

Name MCL1_A08_A06_r0_2-QUICO_ATM_OpenFF_MCL1-5-6-RND9659_0
Workunit 31574691
Created 22 Apr 2026, 16:56:11 UTC
Sent 22 Apr 2026, 16:56:14 UTC
Report deadline 27 Apr 2026, 16:56:14 UTC
Received 22 Apr 2026, 22:12:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616003
Run time 2 hours 28 min 57 sec
CPU time 2 hours 20 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,822.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 514.81 MB
Peak swap size 5.04 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
21:35:47 (20852): wrapper (7.9.26016): starting
21:35:47 (20852): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
21:35:48 (20852): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:35:48 (20852): 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 'E:\Boinc\Data\slots\11\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 'E:\Boinc\Data\slots\11\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
00:11:06 (20852): C:/Windows/system32/cmd.exe exited; CPU time 8430.062500
00:11:06 (20852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 158884485 bytes.
Dumping objects ->
{3835549} normal block at 0x000002842BD94CF0, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835538} normal block at 0x000002842D9C5EB0, 32 bytes long.
 Data: <HOME=E:\Boinc\Da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835527} normal block at 0x000002842D9C6570, 32 bytes long.
 Data: <TMP=E:\Boinc\Dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 74 
{3835516} normal block at 0x000002842D9C5FD0, 32 bytes long.
 Data: <TEMP=E:\Boinc\Da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835505} normal block at 0x000002842D9C6FF0, 32 bytes long.
 Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C 
{3835474} normal block at 0x000002842BD94C80, 48 bytes long.
 Data: <PATH=E:\Boinc\Da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 44 61 
{3835463} normal block at 0x000002842BD80D40, 255 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) : {3835460} normal block at 0x000002842BD8D790, 8 bytes long.
 Data: <   ,&#132;   > 00 00 0B 2C 84 02 00 00 
{3834710} normal block at 0x000002842BD814C0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002842BD8DE70, 8 bytes long.
 Data: <0I -&#132;   > 30 49 9D 2D 84 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002842BD81380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002842BD81E50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002842BD96420, 16 bytes long.
 Data: <Xo&#217;+&#132;           > 58 6F D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002842BD963D0, 16 bytes long.
 Data: <0o&#217;+&#132;           > 30 6F D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002842BD8FBA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002842BD96100, 16 bytes long.
 Data: < o&#217;+&#132;           > 08 6F D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002842BD960B0, 16 bytes long.
 Data: <&#224;n&#217;+&#132;           > E0 6E D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002842BD968D0, 16 bytes long.
 Data: <&#184;n&#217;+&#132;           > B8 6E D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002842BD96880, 16 bytes long.
 Data: < n&#217;+&#132;           > 90 6E D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002842BD94E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002842BD96740, 16 bytes long.
 Data: <&#232;&#245;&#215;+&#132;           > E8 F5 D7 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002842BD8FD80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002842BD96510, 16 bytes long.
 Data: <&#192;&#245;&#215;+&#132;           > C0 F5 D7 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002842BD95CF0, 16 bytes long.
 Data: < &#245;&#215;+&#132;           > 98 F5 D7 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002842BD95B60, 16 bytes long.
 Data: <p&#245;&#215;+&#132;           > 70 F5 D7 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002842BD961A0, 16 bytes long.
 Data: <H&#245;&#215;+&#132;           > 48 F5 D7 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002842BD966A0, 16 bytes long.
 Data: < &#245;&#215;+&#132;           > 20 F5 D7 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002842BD96830, 16 bytes long.
 Data: <&#248;&#244;&#215;+&#132;           > F8 F4 D7 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002842BD8FD20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002842BD95FC0, 16 bytes long.
 Data: <&#208;&#244;&#215;+&#132;           > D0 F4 D7 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002842BD7F4D0, 320 bytes long.
 Data: <&#192;_&#217;+&#132;    &#253;&#216;+&#132;   > C0 5F D9 2B 84 02 00 00 20 FD D8 2B 84 02 00 00 
{277} normal block at 0x000002842BD95E30, 16 bytes long.
 Data: <pn&#217;+&#132;           > 70 6E D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002842BD95DE0, 16 bytes long.
 Data: <Hn&#217;+&#132;           > 48 6E D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002842BD8FB40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002842BD96380, 16 bytes long.
 Data: < n&#217;+&#132;           > 20 6E D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002842BD90740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002842BD95AC0, 16 bytes long.
 Data: <hm&#217;+&#132;           > 68 6D D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002842BD96060, 16 bytes long.
 Data: <@m&#217;+&#132;           > 40 6D D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002842BD96330, 16 bytes long.
 Data: < m&#217;+&#132;           > 18 6D D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002842BD95D90, 16 bytes long.
 Data: <&#240;l&#217;+&#132;           > F0 6C D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002842BD96970, 16 bytes long.
 Data: <&#200;l&#217;+&#132;           > C8 6C D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002842BD965B0, 16 bytes long.
 Data: <&#160;l&#217;+&#132;           > A0 6C D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002842BD95F70, 16 bytes long.
 Data: < O&#217;+&#132;           > 90 4F D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002842BD94F90, 40 bytes long.
 Data: <p_&#217;+&#132;    L&#217;+&#132;   > 70 5F D9 2B 84 02 00 00 80 4C D9 2B 84 02 00 00 
{263} normal block at 0x000002842BD95C00, 16 bytes long.
 Data: < l&#217;+&#132;           > 80 6C D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002842BD95D40, 16 bytes long.
 Data: <Xl&#217;+&#132;           > 58 6C D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002842BD8FF00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002842BD96A10, 16 bytes long.
 Data: <0l&#217;+&#132;           > 30 6C D9 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002842BD96C30, 992 bytes long.
 Data: < j&#217;+&#132;    &#255;&#216;+&#132;   > 10 6A D9 2B 84 02 00 00 00 FF D8 2B 84 02 00 00 
{95} normal block at 0x000002842BD90560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002842BD8DD80, 16 bytes long.
 Data: <&#240;&#213;&#215;+&#132;           > F0 D5 D7 2B 84 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002842BD7D5F0, 40 bytes long.
 Data: < &#221;&#216;+&#132;   ` &#217;+&#132;   > 80 DD D8 2B 84 02 00 00 60 05 D9 2B 84 02 00 00 
{72} normal block at 0x000002842BD8E000, 16 bytes long.
 Data: < &#234;$ &#247;           > 80 EA 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002842BD8DFB0, 16 bytes long.
 Data: <@&#233;$ &#247;           > 40 E9 24 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002842BD8E500, 16 bytes long.
 Data: <&#248;W! &#247;           > F8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002842BD8DB50, 16 bytes long.
 Data: <&#216;W! &#247;           > D8 57 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002842BD8D5B0, 16 bytes long.
 Data: <P ! &#247;           > 50 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002842BD8E0A0, 16 bytes long.
 Data: <0 ! &#247;           > 30 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002842BD8E190, 16 bytes long.
 Data: <&#224; ! &#247;           > E0 02 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002842BD8E280, 16 bytes long.
 Data: <  ! &#247;           > 10 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002842BD8D830, 16 bytes long.
 Data: <p ! &#247;           > 70 04 21 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002842BD8DF10, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 1F 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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