Task 38632326

Name MCL1_RE_A34_A29_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND8047_0
Workunit 31581252
Created 26 Apr 2026, 10:27:58 UTC
Sent 26 Apr 2026, 10:28:03 UTC
Report deadline 1 May 2026, 10:28:03 UTC
Received 26 Apr 2026, 14:02:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641842
Run time 3 hours 25 min 52 sec
CPU time 3 hours 22 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,398.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 446.08 MB
Peak swap size 6.50 GB
Peak disk usage 4.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:36:35 (24828): wrapper (7.9.26016): starting
05:36:35 (24828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A29_0.pdb
QB_A34_A29_0.xml
QB_A34_A29.inpcrd
QB_A34_A29_input.yaml
QB_A34_A29.pdb
QB_A34_A29.prmtop
QB_A34_A29_sys.xml
run.bat
run.sh
05:36:36 (24828): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:36:36 (24828): 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
09:01:15 (24828): C:/Windows/system32/cmd.exe exited; CPU time 12162.906250
09:01:15 (24828): 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: 227668489 bytes.
Dumping objects ->
{3835254} normal block at 0x0000019A7B98AF60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000019A79D33710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000019A79D339B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x0000019A79D336A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000019A79D33390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x0000019A7B9DA130, 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) : {3835166} normal block at 0x0000019A79D2D320, 8 bytes long.
 Data: <  &#208;y&#154;   > 00 00 D0 79 9A 01 00 00 
{3833959} normal block at 0x0000019A79D2CFB0, 8 bytes long.
 Data: < "&#163;{&#154;   > 80 22 A3 7B 9A 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019A79D22230, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019A79D1F800, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000019A79D34A20, 16 bytes long.
 Data: < R&#211;y&#154;           > 18 52 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019A79D34C00, 16 bytes long.
 Data: <&#240;Q&#211;y&#154;           > F0 51 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019A79D30DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000019A79D34160, 16 bytes long.
 Data: <&#200;Q&#211;y&#154;           > C8 51 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019A79D34110, 16 bytes long.
 Data: <&#160;Q&#211;y&#154;           > A0 51 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019A79D340C0, 16 bytes long.
 Data: <xQ&#211;y&#154;           > 78 51 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019A79D349D0, 16 bytes long.
 Data: <PQ&#211;y&#154;           > 50 51 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019A79D33470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000019A79D34700, 16 bytes long.
 Data: <&#232;&#180;&#209;y&#154;           > E8 B4 D1 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019A79D310D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000019A79D33F30, 16 bytes long.
 Data: <&#192;&#180;&#209;y&#154;           > C0 B4 D1 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019A79D34D40, 16 bytes long.
 Data: < &#180;&#209;y&#154;           > 98 B4 D1 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019A79D34980, 16 bytes long.
 Data: <p&#180;&#209;y&#154;           > 70 B4 D1 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019A79D34B60, 16 bytes long.
 Data: <H&#180;&#209;y&#154;           > 48 B4 D1 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019A79D342F0, 16 bytes long.
 Data: < &#180;&#209;y&#154;           > 20 B4 D1 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019A79D34DE0, 16 bytes long.
 Data: <&#248;&#179;&#209;y&#154;           > F8 B3 D1 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019A79D30D10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000019A79D343E0, 16 bytes long.
 Data: <&#208;&#179;&#209;y&#154;           > D0 B3 D1 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019A79D1B3D0, 320 bytes long.
 Data: <&#224;C&#211;y&#154;     &#211;y&#154;   > E0 43 D3 79 9A 01 00 00 10 0D D3 79 9A 01 00 00 
{275} normal block at 0x0000019A79D34D90, 16 bytes long.
 Data: <0Q&#211;y&#154;           > 30 51 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019A79D34610, 16 bytes long.
 Data: < Q&#211;y&#154;           > 08 51 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019A79D30F50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000019A79D34020, 16 bytes long.
 Data: <&#224;P&#211;y&#154;           > E0 50 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019A79D30C50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000019A79D34E80, 16 bytes long.
 Data: <(P&#211;y&#154;           > 28 50 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019A79D34430, 16 bytes long.
 Data: < P&#211;y&#154;           > 00 50 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019A79D34070, 16 bytes long.
 Data: <&#216;O&#211;y&#154;           > D8 4F D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019A79D348E0, 16 bytes long.
 Data: <&#176;O&#211;y&#154;           > B0 4F D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019A79D345C0, 16 bytes long.
 Data: < O&#211;y&#154;           > 88 4F D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019A79D34570, 16 bytes long.
 Data: <`O&#211;y&#154;           > 60 4F D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019A79D33FD0, 16 bytes long.
 Data: <06&#211;y&#154;           > 30 36 D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019A79D33630, 40 bytes long.
 Data: <&#208;?&#211;y&#154;   0&#161; {&#154;   > D0 3F D3 79 9A 01 00 00 30 A1 9D 7B 9A 01 00 00 
{261} normal block at 0x0000019A79D34480, 16 bytes long.
 Data: <@O&#211;y&#154;           > 40 4F D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019A79D34B10, 16 bytes long.
 Data: < O&#211;y&#154;           > 18 4F D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019A79D30710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000019A79D34930, 16 bytes long.
 Data: <&#240;N&#211;y&#154;           > F0 4E D3 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019A79D34EF0, 992 bytes long.
 Data: <0I&#211;y&#154;     &#211;y&#154;   > 30 49 D3 79 9A 01 00 00 10 07 D3 79 9A 01 00 00 
{93} normal block at 0x0000019A79D30350, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000019A79D2CE20, 16 bytes long.
 Data: <P&#216;&#209;y&#154;           > 50 D8 D1 79 9A 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019A79D1D850, 40 bytes long.
 Data: < &#206;&#210;y&#154;   P &#211;y&#154;   > 20 CE D2 79 9A 01 00 00 50 03 D3 79 9A 01 00 00 
{70} normal block at 0x0000019A79D2CF10, 16 bytes long.
 Data: < &#234; &#199;&#247;           > 80 EA 0F C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019A79D2D0F0, 16 bytes long.
 Data: <@&#233; &#199;&#247;           > 40 E9 0F C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019A79D2D4B0, 16 bytes long.
 Data: <&#248;W &#199;&#247;           > F8 57 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019A79D2D2D0, 16 bytes long.
 Data: <&#216;W &#199;&#247;           > D8 57 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019A79D2CC40, 16 bytes long.
 Data: <P  &#199;&#247;           > 50 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019A79D2CEC0, 16 bytes long.
 Data: <0  &#199;&#247;           > 30 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019A79D2D5F0, 16 bytes long.
 Data: <&#224;  &#199;&#247;           > E0 02 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019A79D2CF60, 16 bytes long.
 Data: <   &#199;&#247;           > 10 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019A79D2CA60, 16 bytes long.
 Data: <p  &#199;&#247;           > 70 04 0C C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019A79D2D410, 16 bytes long.
 Data: < &#192; &#199;&#247;           > 18 C0 0A C7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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