Task 38611624

Name MCL1_A41_A16_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND5002_2
Workunit 31562956
Created 15 Apr 2026, 21:37:34 UTC
Sent 15 Apr 2026, 21:38:05 UTC
Report deadline 20 Apr 2026, 21:38:05 UTC
Received 16 Apr 2026, 0:37:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642776
Run time 2 hours 59 min 11 sec
CPU time 2 hours 59 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 491.79 MB
Peak swap size 12.65 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:41:09 (23988): wrapper (7.9.26016): starting
23:41:09 (23988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A16_0.pdb
QB_A41_A16_0.xml
QB_A41_A16.inpcrd
QB_A41_A16_input.yaml
QB_A41_A16.pdb
QB_A41_A16.prmtop
QB_A41_A16_sys.xml
run.bat
run.sh
23:41:10 (23988): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:41:10 (23988): 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\7\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\7\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
02:36:53 (23988): C:/Windows/system32/cmd.exe exited; CPU time 10776.265625
02:36:53 (23988): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 166120389 bytes.
Dumping objects ->
{3835318} normal block at 0x00000256BC8EE0A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x00000256BC8EE340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x00000256BC8EDD90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x00000256BC8EDBD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x00000256BA1E4A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x00000256BC938430, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x00000256BC94E8A0, 102 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) : {3835229} normal block at 0x00000256BA1D90B0, 8 bytes long.
 Data: <  =&#186;V   > 00 00 3D BA 56 02 00 00 
{3834583} normal block at 0x00000256BC94EE20, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000256BA1D9D30, 8 bytes long.
 Data: <&#176;&#159; &#186;V   > B0 9F 20 BA 56 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000256BA1D1000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000256BA1DA610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000256BA1E6630, 16 bytes long.
 Data: <Xu &#186;V           > 58 75 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000256BA1E65E0, 16 bytes long.
 Data: <0u &#186;V           > 30 75 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000256BA1E2D40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000256BA1E64F0, 16 bytes long.
 Data: < u &#186;V           > 08 75 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000256BA1E6C20, 16 bytes long.
 Data: <&#224;t &#186;V           > E0 74 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000256BA1E6590, 16 bytes long.
 Data: <&#184;t &#186;V           > B8 74 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000256BA1E64A0, 16 bytes long.
 Data: < t &#186;V           > 90 74 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000256BA1E4EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000256BA1E6D10, 16 bytes long.
 Data: <x  &#186;V           > 78 07 1D BA 56 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000256BA1E2140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000256BA1E6CC0, 16 bytes long.
 Data: <P  &#186;V           > 50 07 1D BA 56 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000256BA1E6B80, 16 bytes long.
 Data: <(  &#186;V           > 28 07 1D BA 56 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000256BA1E6720, 16 bytes long.
 Data: <   &#186;V           > 00 07 1D BA 56 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000256BA1E6F40, 16 bytes long.
 Data: <&#216;  &#186;V           > D8 06 1D BA 56 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000256BA1E7120, 16 bytes long.
 Data: <&#176;  &#186;V           > B0 06 1D BA 56 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000256BA1E6EF0, 16 bytes long.
 Data: <   &#186;V           > 88 06 1D BA 56 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000256BA1E1F00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000256BA1E6A90, 16 bytes long.
 Data: <`  &#186;V           > 60 06 1D BA 56 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000256BA1D0660, 320 bytes long.
 Data: < j &#186;V      &#186;V   > 90 6A 1E BA 56 02 00 00 00 1F 1E BA 56 02 00 00 
{280} normal block at 0x00000256BA1E6860, 16 bytes long.
 Data: <pt &#186;V           > 70 74 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000256BA1E6810, 16 bytes long.
 Data: <Ht &#186;V           > 48 74 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000256BA1E2B60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000256BA1E6EA0, 16 bytes long.
 Data: < t &#186;V           > 20 74 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000256BA1E28C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000256BA1E6360, 16 bytes long.
 Data: <hs &#186;V           > 68 73 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000256BA1E7030, 16 bytes long.
 Data: <@s &#186;V           > 40 73 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000256BA1E67C0, 16 bytes long.
 Data: < s &#186;V           > 18 73 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000256BA1E6DB0, 16 bytes long.
 Data: <&#240;r &#186;V           > F0 72 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000256BA1E6E50, 16 bytes long.
 Data: <&#200;r &#186;V           > C8 72 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000256BA1E6950, 16 bytes long.
 Data: <&#160;r &#186;V           > A0 72 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000256BA1E62C0, 16 bytes long.
 Data: <`O &#186;V           > 60 4F 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000256BA1E4F60, 40 bytes long.
 Data: <&#192;b &#186;V   0&#132;&#147;&#188;V   > C0 62 1E BA 56 02 00 00 30 84 93 BC 56 02 00 00 
{266} normal block at 0x00000256BA1E6FE0, 16 bytes long.
 Data: < r &#186;V           > 80 72 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000256BA1E6400, 16 bytes long.
 Data: <Xr &#186;V           > 58 72 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000256BA1E2080, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000256BA1E6B30, 16 bytes long.
 Data: <0r &#186;V           > 30 72 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000256BA1E7230, 992 bytes long.
 Data: <0k &#186;V      &#186;V   > 30 6B 1E BA 56 02 00 00 80 20 1E BA 56 02 00 00 
{98} normal block at 0x00000256BA1E2860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000256BA1D9A60, 16 bytes long.
 Data: <0M &#186;V           > 30 4D 1E BA 56 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000256BA1E4D30, 40 bytes long.
 Data: <`&#154; &#186;V   `( &#186;V   > 60 9A 1D BA 56 02 00 00 60 28 1E BA 56 02 00 00 
{75} normal block at 0x00000256BA1D9830, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000256BA1D96F0, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000256BA1D9790, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000256BA1D9650, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000256BA1D9BA0, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000256BA1D9060, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000256BA1D9600, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000256BA1D9C90, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000256BA1D9B50, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000256BA1D9380, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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