Task 38610384

Name MCL1_A15_A13_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND5210_0
Workunit 31563296
Created 15 Apr 2026, 9:21:46 UTC
Sent 15 Apr 2026, 9:21:51 UTC
Report deadline 20 Apr 2026, 9:21:51 UTC
Received 16 Apr 2026, 7:01:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 535175
Run time 4 hours 2 min 29 sec
CPU time 3 hours 47 min 29 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,344.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 456.12 MB
Peak swap size 6.48 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
20:58:48 (3496): wrapper (7.9.26016): starting
20:58:48 (3496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
20:58:49 (3496): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:58:49 (3496): 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\2\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\2\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
00:59:59 (3496): C:/Windows/system32/cmd.exe exited; CPU time 13649.171875
00:59:59 (3496): 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: 54033749 bytes.
Dumping objects ->
{3835397} normal block at 0x000002318F6A6B10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835386} normal block at 0x000002318F6A6800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x000002318F6A7440, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835364} normal block at 0x000002318F6A7670, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000002318F6A6E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835322} normal block at 0x000002318F64B2C0, 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) : {3835309} normal block at 0x000002318DAA6810, 8 bytes long.
 Data: <  &#168; 1   > 00 00 A8 8D 31 02 00 00 
{3833945} normal block at 0x000002318DAA6B30, 8 bytes long.
 Data: <`|n 1   > 60 7C 6E 8F 31 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002318DAAFF60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002318DA95BD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000002318DAB1950, 16 bytes long.
 Data: <&#232;6&#171; 1           > E8 36 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002318DAB18B0, 16 bytes long.
 Data: <&#192;6&#171; 1           > C0 36 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002318DAAD000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000002318DAB1860, 16 bytes long.
 Data: < 6&#171; 1           > 98 36 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002318DAB1810, 16 bytes long.
 Data: <p6&#171; 1           > 70 36 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002318DAB13B0, 16 bytes long.
 Data: <H6&#171; 1           > 48 36 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002318DAB1680, 16 bytes long.
 Data: < 6&#171; 1           > 20 36 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002318DAAB6A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000002318DAB1D10, 16 bytes long.
 Data: <h[&#169; 1           > 68 5B A9 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002318DAAD1E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000002318DAB15E0, 16 bytes long.
 Data: <@[&#169; 1           > 40 5B A9 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002318DAB1AE0, 16 bytes long.
 Data: < [&#169; 1           > 18 5B A9 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002318DAB1090, 16 bytes long.
 Data: <&#240;Z&#169; 1           > F0 5A A9 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002318DAB1E00, 16 bytes long.
 Data: <&#200;Z&#169; 1           > C8 5A A9 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002318DAB17C0, 16 bytes long.
 Data: <&#160;Z&#169; 1           > A0 5A A9 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002318DAB1590, 16 bytes long.
 Data: <xZ&#169; 1           > 78 5A A9 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002318DAACFA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000002318DAB1360, 16 bytes long.
 Data: <PZ&#169; 1           > 50 5A A9 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002318DA95A50, 320 bytes long.
 Data: <` &#171; 1   &#160;&#207;&#170; 1   > 60 13 AB 8D 31 02 00 00 A0 CF AA 8D 31 02 00 00 
{268} normal block at 0x000002318DAB1C70, 16 bytes long.
 Data: < 6&#171; 1           > 00 36 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002318DAB1C20, 16 bytes long.
 Data: <&#216;5&#171; 1           > D8 35 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002318DAAD600, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000002318DAB19F0, 16 bytes long.
 Data: <&#176;5&#171; 1           > B0 35 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002318DAACF40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000002318DAB12C0, 16 bytes long.
 Data: <&#248;4&#171; 1           > F8 34 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002318DAB1D60, 16 bytes long.
 Data: <&#208;4&#171; 1           > D0 34 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002318DAB1540, 16 bytes long.
 Data: <&#168;4&#171; 1           > A8 34 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002318DAB1400, 16 bytes long.
 Data: < 4&#171; 1           > 80 34 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002318DAB1B80, 16 bytes long.
 Data: <X4&#171; 1           > 58 34 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002318DAB1720, 16 bytes long.
 Data: <04&#171; 1           > 30 34 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002318DAB1BD0, 16 bytes long.
 Data: <@&#178;&#170; 1           > 40 B2 AA 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002318DAAB240, 40 bytes long.
 Data: <&#208; &#171; 1   &#192;&#178;d 1   > D0 1B AB 8D 31 02 00 00 C0 B2 64 8F 31 02 00 00 
{254} normal block at 0x000002318DAB19A0, 16 bytes long.
 Data: < 4&#171; 1           > 10 34 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002318DAB1F40, 16 bytes long.
 Data: <&#232;3&#171; 1           > E8 33 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002318DAACDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000002318DAB1310, 16 bytes long.
 Data: <&#192;3&#171; 1           > C0 33 AB 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002318DAB33C0, 992 bytes long.
 Data: <  &#171; 1   &#192;&#205;&#170; 1   > 10 13 AB 8D 31 02 00 00 C0 CD AA 8D 31 02 00 00 
{86} normal block at 0x000002318DAAC820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000002318DAA6900, 16 bytes long.
 Data: < &#180;&#170; 1           > 00 B4 AA 8D 31 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002318DAAB400, 40 bytes long.
 Data: < i&#170; 1    &#200;&#170; 1   > 00 69 AA 8D 31 02 00 00 20 C8 AA 8D 31 02 00 00 
{63} normal block at 0x000002318DAA63B0, 16 bytes long.
 Data: < &#234;&#194;&#229;&#246;           > 80 EA C2 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002318DAA6F40, 16 bytes long.
 Data: <@&#233;&#194;&#229;&#246;           > 40 E9 C2 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002318DAA7170, 16 bytes long.
 Data: <&#248;W&#191;&#229;&#246;           > F8 57 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002318DAA6360, 16 bytes long.
 Data: <&#216;W&#191;&#229;&#246;           > D8 57 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002318DAA6A90, 16 bytes long.
 Data: <P &#191;&#229;&#246;           > 50 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002318DAA6A40, 16 bytes long.
 Data: <0 &#191;&#229;&#246;           > 30 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002318DAA6E00, 16 bytes long.
 Data: <&#224; &#191;&#229;&#246;           > E0 02 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002318DAA67C0, 16 bytes long.
 Data: <  &#191;&#229;&#246;           > 10 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002318DAA6EF0, 16 bytes long.
 Data: <p &#191;&#229;&#246;           > 70 04 BF E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002318DAA6D60, 16 bytes long.
 Data: < &#192;&#189;&#229;&#246;           > 18 C0 BD E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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