Task 38613743

Name MCL1_A35_A29_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND3320_1
Workunit 31566167
Created 17 Apr 2026, 1:04:03 UTC
Sent 17 Apr 2026, 1:04:06 UTC
Report deadline 22 Apr 2026, 1:04:06 UTC
Received 17 Apr 2026, 14:40:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 4 hours 11 min 2 sec
CPU time 3 hours 49 min 53 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.59 MB
Peak swap size 12.61 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:18:55 (5568): wrapper (7.9.26016): starting
05:18:55 (5568): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
05:18:56 (5568): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:18:56 (5568): 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\1\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\1\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
09:29:16 (5568): C:/Windows/system32/cmd.exe exited; CPU time 13793.796875
09:29:16 (5568): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 187889055 bytes.
Dumping objects ->
{3835566} normal block at 0x0000027620D65070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000027620D64D60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x0000027620D65000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x0000027620D64CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x0000027620D65380, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x0000027622A75C30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x0000027620D4D7D0, 235 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) : {3835477} normal block at 0x0000027620D5E790, 8 bytes long.
 Data: <   !v   > 00 00 12 21 76 02 00 00 
{3834701} normal block at 0x0000027620D65570, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000027620D5E010, 8 bytes long.
 Data: <&#208;&#233;&#227; v   > D0 E9 E3 20 76 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000027620D51B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027620D52E20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000027620D66600, 16 bytes long.
 Data: <hl&#214; v           > 68 6C D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027620D65B60, 16 bytes long.
 Data: <@l&#214; v           > 40 6C D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027620D62360, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000027620D65CA0, 16 bytes long.
 Data: < l&#214; v           > 18 6C D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027620D65A70, 16 bytes long.
 Data: <&#240;k&#214; v           > F0 6B D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027620D65A20, 16 bytes long.
 Data: <&#200;k&#214; v           > C8 6B D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027620D659D0, 16 bytes long.
 Data: <&#160;k&#214; v           > A0 6B D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027620D4F390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000027620D65D90, 16 bytes long.
 Data: < &#248;&#212; v           > 18 F8 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027620D62480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000027620D65980, 16 bytes long.
 Data: <&#240;&#247;&#212; v           > F0 F7 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027620D65B10, 16 bytes long.
 Data: <&#200;&#247;&#212; v           > C8 F7 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027620D66420, 16 bytes long.
 Data: <&#160;&#247;&#212; v           > A0 F7 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027620D666A0, 16 bytes long.
 Data: <x&#247;&#212; v           > 78 F7 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027620D662E0, 16 bytes long.
 Data: <P&#247;&#212; v           > 50 F7 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027620D663D0, 16 bytes long.
 Data: <(&#247;&#212; v           > 28 F7 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027620D621E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000027620D666F0, 16 bytes long.
 Data: < &#247;&#212; v           > 00 F7 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027620D4F700, 320 bytes long.
 Data: <&#240;f&#214; v   &#224;!&#214; v   > F0 66 D6 20 76 02 00 00 E0 21 D6 20 76 02 00 00 
{272} normal block at 0x0000027620D65AC0, 16 bytes long.
 Data: < k&#214; v           > 80 6B D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027620D668D0, 16 bytes long.
 Data: <Xk&#214; v           > 58 6B D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027620D62300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000027620D667E0, 16 bytes long.
 Data: <0k&#214; v           > 30 6B D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027620D619A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000027620D66880, 16 bytes long.
 Data: <xj&#214; v           > 78 6A D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027620D66650, 16 bytes long.
 Data: <Pj&#214; v           > 50 6A D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027620D65FC0, 16 bytes long.
 Data: <(j&#214; v           > 28 6A D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027620D66240, 16 bytes long.
 Data: < j&#214; v           > 00 6A D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027620D65E30, 16 bytes long.
 Data: <&#216;i&#214; v           > D8 69 D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027620D65C50, 16 bytes long.
 Data: <&#176;i&#214; v           > B0 69 D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027620D661F0, 16 bytes long.
 Data: < &#244;&#212; v           > 00 F4 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027620D4F400, 40 bytes long.
 Data: <&#240;a&#214; v   0\&#167;"v   > F0 61 D6 20 76 02 00 00 30 5C A7 22 76 02 00 00 
{258} normal block at 0x0000027620D66290, 16 bytes long.
 Data: < i&#214; v           > 90 69 D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027620D65D40, 16 bytes long.
 Data: <hi&#214; v           > 68 69 D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027620D61D60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000027620D661A0, 16 bytes long.
 Data: <@i&#214; v           > 40 69 D6 20 76 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000027620D66940, 992 bytes long.
 Data: <&#160;a&#214; v   ` &#214; v   > A0 61 D6 20 76 02 00 00 60 1D D6 20 76 02 00 00 
{90} normal block at 0x0000027620D615E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000027620D5E420, 16 bytes long.
 Data: <&#176;&#195;&#212; v           > B0 C3 D4 20 76 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000027620D4C3B0, 40 bytes long.
 Data: < &#228;&#213; v   &#224; &#214; v   > 20 E4 D5 20 76 02 00 00 E0 15 D6 20 76 02 00 00 
{67} normal block at 0x0000027620D5EA10, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027620D5E6A0, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027620D5E290, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027620D5DFC0, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027620D5E740, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027620D5E330, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027620D5DE80, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027620D5DD90, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027620D5E880, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027620D5DF20, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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