Task 38612751

Name MCL1_A22_A04_r0_5-QUICO_ATM_OpenFF_MCL1-4-6-RND3626_1
Workunit 31565322
Created 16 Apr 2026, 11:16:57 UTC
Sent 16 Apr 2026, 11:17:16 UTC
Report deadline 21 Apr 2026, 11:17:16 UTC
Received 17 Apr 2026, 14:31:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625157
Run time 4 hours 26 min
CPU time 4 hours 21 min 2 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,338.09 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 499.76 MB
Peak swap size 12.53 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:05:26 (33820): wrapper (7.9.26016): starting
12:05:26 (33820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A04_0.pdb
QB_A22_A04_0.xml
QB_A22_A04.inpcrd
QB_A22_A04_input.yaml
QB_A22_A04.pdb
QB_A22_A04.prmtop
QB_A22_A04_sys.xml
run.bat
run.sh
12:05:27 (33820): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:05:27 (33820): 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 'L:\BOINCProjects\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 'L:\BOINCProjects\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
16:30:15 (33820): C:/Windows/system32/cmd.exe exited; CPU time 15662.093750
16:30:15 (33820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 322786189 bytes.
Dumping objects ->
{3835254} normal block at 0x0000017BE2924BC0, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835243} normal block at 0x0000017BE47E6780, 32 bytes long.
 Data: <HOME=L:\BOINCPro> 48 4F 4D 45 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835232} normal block at 0x0000017BE47E6A20, 32 bytes long.
 Data: <TMP=L:\BOINCProj> 54 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 6A 
{3835221} normal block at 0x0000017BE47E57C0, 32 bytes long.
 Data: <TEMP=L:\BOINCPro> 54 45 4D 50 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
{3835210} normal block at 0x0000017BE47E5C40, 32 bytes long.
 Data: <TMPDIR=L:\BOINCP> 54 4D 50 44 49 52 3D 4C 3A 5C 42 4F 49 4E 43 50 
{3835179} normal block at 0x0000017BE2924B50, 48 bytes long.
 Data: <PATH=L:\BOINCPro> 50 41 54 48 3D 4C 3A 5C 42 4F 49 4E 43 50 72 6F 
..\api\boinc_api.cpp(309) : {3835166} normal block at 0x0000017BE291D1D0, 8 bytes long.
 Data: <  &#254;&#226;{   > 00 00 FE E2 7B 01 00 00 
{3833955} normal block at 0x0000017BE291DB30, 8 bytes long.
 Data: <P9 &#228;{   > 50 39 7F E4 7B 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017BE2911410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000017BE2911F10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000017BE2925F30, 16 bytes long.
 Data: < h&#146;&#226;{           > 18 68 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017BE2925E90, 16 bytes long.
 Data: <&#240;g&#146;&#226;{           > F0 67 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017BE2920E60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000017BE2925E40, 16 bytes long.
 Data: <&#200;g&#146;&#226;{           > C8 67 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000017BE2925DF0, 16 bytes long.
 Data: <&#160;g&#146;&#226;{           > A0 67 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017BE2925800, 16 bytes long.
 Data: <xg&#146;&#226;{           > 78 67 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017BE29263E0, 16 bytes long.
 Data: <Pg&#146;&#226;{           > 50 67 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017BE2925020, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000017BE2925940, 16 bytes long.
 Data: < 	&#146;&#226;{           > 08 09 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017BE2921280, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000017BE2926160, 16 bytes long.
 Data: <&#224; &#146;&#226;{           > E0 08 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017BE2926480, 16 bytes long.
 Data: <&#184; &#146;&#226;{           > B8 08 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017BE29255D0, 16 bytes long.
 Data: <  &#146;&#226;{           > 90 08 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017BE2925D00, 16 bytes long.
 Data: <h &#146;&#226;{           > 68 08 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017BE2925D50, 16 bytes long.
 Data: <@ &#146;&#226;{           > 40 08 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017BE2925EE0, 16 bytes long.
 Data: <  &#146;&#226;{           > 18 08 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017BE2920EC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000017BE2925AD0, 16 bytes long.
 Data: <&#240; &#146;&#226;{           > F0 07 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017BE29207F0, 320 bytes long.
 Data: <&#208;Z&#146;&#226;{   &#192; &#146;&#226;{   > D0 5A 92 E2 7B 01 00 00 C0 0E 92 E2 7B 01 00 00 
{273} normal block at 0x0000017BE2925A80, 16 bytes long.
 Data: <0g&#146;&#226;{           > 30 67 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017BE29257B0, 16 bytes long.
 Data: < g&#146;&#226;{           > 08 67 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017BE2921880, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000017BE2925CB0, 16 bytes long.
 Data: <&#224;f&#146;&#226;{           > E0 66 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017BE2920AA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000017BE2925DA0, 16 bytes long.
 Data: <(f&#146;&#226;{           > 28 66 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017BE29261B0, 16 bytes long.
 Data: < f&#146;&#226;{           > 00 66 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000017BE2926070, 16 bytes long.
 Data: <&#216;e&#146;&#226;{           > D8 65 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017BE29262A0, 16 bytes long.
 Data: <&#176;e&#146;&#226;{           > B0 65 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017BE2925530, 16 bytes long.
 Data: < e&#146;&#226;{           > 88 65 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000017BE2926430, 16 bytes long.
 Data: <`e&#146;&#226;{           > 60 65 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017BE29256C0, 16 bytes long.
 Data: <&#208;N&#146;&#226;{           > D0 4E 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017BE2924ED0, 40 bytes long.
 Data: <&#192;V&#146;&#226;{   PK&#146;&#226;{   > C0 56 92 E2 7B 01 00 00 50 4B 92 E2 7B 01 00 00 
{259} normal block at 0x0000017BE2925F80, 16 bytes long.
 Data: <@e&#146;&#226;{           > 40 65 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017BE2925A30, 16 bytes long.
 Data: < e&#146;&#226;{           > 18 65 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017BE2921400, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000017BE2925BC0, 16 bytes long.
 Data: <&#240;d&#146;&#226;{           > F0 64 92 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000017BE29264F0, 992 bytes long.
 Data: <&#192;[&#146;&#226;{     &#146;&#226;{   > C0 5B 92 E2 7B 01 00 00 00 14 92 E2 7B 01 00 00 
{91} normal block at 0x0000017BE2920B60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000017BE291D180, 16 bytes long.
 Data: < &#227; &#226;{           > 80 E3 90 E2 7B 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000017BE290E380, 40 bytes long.
 Data: < &#209;&#145;&#226;{   ` &#146;&#226;{   > 80 D1 91 E2 7B 01 00 00 60 0B 92 E2 7B 01 00 00 
{68} normal block at 0x0000017BE291D9F0, 16 bytes long.
 Data: < &#234;&#231;&#240;&#247;           > 80 EA E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017BE291D090, 16 bytes long.
 Data: <@&#233;&#231;&#240;&#247;           > 40 E9 E7 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017BE291DFE0, 16 bytes long.
 Data: <&#248;W&#228;&#240;&#247;           > F8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017BE291DF90, 16 bytes long.
 Data: <&#216;W&#228;&#240;&#247;           > D8 57 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017BE291DEF0, 16 bytes long.
 Data: <P &#228;&#240;&#247;           > 50 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017BE291D950, 16 bytes long.
 Data: <0 &#228;&#240;&#247;           > 30 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000017BE291DE00, 16 bytes long.
 Data: <&#224; &#228;&#240;&#247;           > E0 02 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000017BE291DEA0, 16 bytes long.
 Data: <  &#228;&#240;&#247;           > 10 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017BE291D220, 16 bytes long.
 Data: <p &#228;&#240;&#247;           > 70 04 E4 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017BE291D7C0, 16 bytes long.
 Data: < &#192;&#226;&#240;&#247;           > 18 C0 E2 F0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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