Task 38607489

Name MCL1_A19_A25_r0_1-QUICO_ATM_OpenFF_MCL1-0-6-RND5507_2
Workunit 31560285
Created 14 Apr 2026, 11:04:47 UTC
Sent 14 Apr 2026, 11:04:56 UTC
Report deadline 19 Apr 2026, 11:04:56 UTC
Received 14 Apr 2026, 14:36:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636627
Run time 2 hours 8 min 55 sec
CPU time 1 hours 52 min 41 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,462.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 485.90 MB
Peak swap size 6.66 GB
Peak disk usage 4.14 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:26:56 (36520): wrapper (7.9.26016): starting
08:26:56 (36520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
08:26:57 (36520): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:26:57 (36520): 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\0\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\0\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
10:35:03 (36520): C:/Windows/system32/cmd.exe exited; CPU time 6761.484375
10:35:03 (36520): 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: 120444199 bytes.
Dumping objects ->
{3835577} normal block at 0x00000166E62BF380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835566} normal block at 0x00000166E62BFE00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000166E4604CF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835544} normal block at 0x00000166E4604A50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835533} normal block at 0x00000166E4604BA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835502} normal block at 0x00000166E6337F40, 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) : {3835489} normal block at 0x00000166E45FD4B0, 8 bytes long.
 Data: <   &#230;f   > 00 00 06 E6 66 01 00 00 
{3833951} normal block at 0x00000166E45FD870, 8 bytes long.
 Data: <@&#217;^&#228;f   > 40 D9 5E E4 66 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000166E45F1730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000166E45F1AC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000166E4605B20, 16 bytes long.
 Data: <hh`&#228;f           > 68 68 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000166E4605AD0, 16 bytes long.
 Data: <@h`&#228;f           > 40 68 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000166E4600CF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000166E4606200, 16 bytes long.
 Data: < h`&#228;f           > 18 68 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000166E4605A80, 16 bytes long.
 Data: <&#240;g`&#228;f           > F0 67 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000166E46061B0, 16 bytes long.
 Data: <&#200;g`&#228;f           > C8 67 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000166E4605A30, 16 bytes long.
 Data: <&#160;g`&#228;f           > A0 67 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000166E4604E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000166E4606160, 16 bytes long.
 Data: <x	_&#228;f           > 78 09 5F E4 66 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000166E46018F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000166E46064D0, 16 bytes long.
 Data: <P	_&#228;f           > 50 09 5F E4 66 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000166E4605DF0, 16 bytes long.
 Data: <(	_&#228;f           > 28 09 5F E4 66 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000166E4606110, 16 bytes long.
 Data: < 	_&#228;f           > 00 09 5F E4 66 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000166E4605990, 16 bytes long.
 Data: <&#216; _&#228;f           > D8 08 5F E4 66 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000166E4605580, 16 bytes long.
 Data: <&#176; _&#228;f           > B0 08 5F E4 66 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000166E46059E0, 16 bytes long.
 Data: <  _&#228;f           > 88 08 5F E4 66 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000166E4600C90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000166E4605710, 16 bytes long.
 Data: <` _&#228;f           > 60 08 5F E4 66 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000166E45F0860, 320 bytes long.
 Data: < W`&#228;f     `&#228;f   > 10 57 60 E4 66 01 00 00 90 0C 60 E4 66 01 00 00 
{271} normal block at 0x00000166E46062A0, 16 bytes long.
 Data: < g`&#228;f           > 80 67 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000166E4606480, 16 bytes long.
 Data: <Xg`&#228;f           > 58 67 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000166E4600B70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000166E46063E0, 16 bytes long.
 Data: <0g`&#228;f           > 30 67 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000166E4601650, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000166E4605D50, 16 bytes long.
 Data: <xf`&#228;f           > 78 66 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000166E46057B0, 16 bytes long.
 Data: <Pf`&#228;f           > 50 66 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000166E46056C0, 16 bytes long.
 Data: <(f`&#228;f           > 28 66 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000166E4606390, 16 bytes long.
 Data: < f`&#228;f           > 00 66 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000166E46060C0, 16 bytes long.
 Data: <&#216;e`&#228;f           > D8 65 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000166E4606020, 16 bytes long.
 Data: <&#176;e`&#228;f           > B0 65 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000166E4605FD0, 16 bytes long.
 Data: <&#176;N`&#228;f           > B0 4E 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000166E4604EB0, 40 bytes long.
 Data: <&#208;_`&#228;f   @ 3&#230;f   > D0 5F 60 E4 66 01 00 00 40 7F 33 E6 66 01 00 00 
{257} normal block at 0x00000166E46058A0, 16 bytes long.
 Data: < e`&#228;f           > 90 65 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000166E4605800, 16 bytes long.
 Data: <he`&#228;f           > 68 65 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000166E4601230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000166E4606250, 16 bytes long.
 Data: <@e`&#228;f           > 40 65 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000166E4606540, 992 bytes long.
 Data: <Pb`&#228;f   0 `&#228;f   > 50 62 60 E4 66 01 00 00 30 12 60 E4 66 01 00 00 
{89} normal block at 0x00000166E4600C30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000166E45FD820, 16 bytes long.
 Data: < O`&#228;f           > 20 4F 60 E4 66 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000166E4604F20, 40 bytes long.
 Data: < &#216;_&#228;f   0 `&#228;f   > 20 D8 5F E4 66 01 00 00 30 0C 60 E4 66 01 00 00 
{66} normal block at 0x00000166E45FD7D0, 16 bytes long.
 Data: < &#234;&#213;&#140;&#246;           > 80 EA D5 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000166E45FD5F0, 16 bytes long.
 Data: <@&#233;&#213;&#140;&#246;           > 40 E9 D5 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000166E45FDCD0, 16 bytes long.
 Data: <&#248;W&#210;&#140;&#246;           > F8 57 D2 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000166E45FD5A0, 16 bytes long.
 Data: <&#216;W&#210;&#140;&#246;           > D8 57 D2 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000166E45FD320, 16 bytes long.
 Data: <P &#210;&#140;&#246;           > 50 04 D2 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000166E45FD550, 16 bytes long.
 Data: <0 &#210;&#140;&#246;           > 30 04 D2 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000166E45FD2D0, 16 bytes long.
 Data: <&#224; &#210;&#140;&#246;           > E0 02 D2 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000166E45FDDC0, 16 bytes long.
 Data: <  &#210;&#140;&#246;           > 10 04 D2 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000166E45FD460, 16 bytes long.
 Data: <p &#210;&#140;&#246;           > 70 04 D2 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000166E45FD500, 16 bytes long.
 Data: < &#192;&#208;&#140;&#246;           > 18 C0 D0 8C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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