Task 38610224

Name MCL1_A14_A04_r0_5-QUICO_ATM_OpenFF_MCL1-3-6-RND8836_0
Workunit 31563163
Created 15 Apr 2026, 7:48:22 UTC
Sent 15 Apr 2026, 7:48:26 UTC
Report deadline 20 Apr 2026, 7:48:26 UTC
Received 15 Apr 2026, 12:21:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643627
Run time 1 hours 44 min 39 sec
CPU time 1 hours 41 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,076.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 530.09 MB
Peak swap size 12.86 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:30:20 (31380): wrapper (7.9.26016): starting
05:30:20 (31380): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A04_0.pdb
QB_A14_A04_0.xml
QB_A14_A04.inpcrd
QB_A14_A04_input.yaml
QB_A14_A04.pdb
QB_A14_A04.prmtop
QB_A14_A04_sys.xml
run.bat
run.sh
05:30:21 (31380): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:30:21 (31380): 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\20\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\20\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
07:14:07 (31380): C:/Windows/system32/cmd.exe exited; CPU time 6068.125000
07:14:07 (31380): 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: 123097205 bytes.
Dumping objects ->
{3835495} normal block at 0x000002106FBA5170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x000002106FBA5100, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835473} normal block at 0x000002106FBA4FB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835462} normal block at 0x000002106FBA4F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835451} normal block at 0x000002106FBA4E60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835420} normal block at 0x0000021071A3C2B0, 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) : {3835407} normal block at 0x000002106FB9DCE0, 8 bytes long.
 Data: <   p    > 00 00 0A 70 10 02 00 00 
{3833967} normal block at 0x000002106FB9D6F0, 8 bytes long.
 Data: <&#160;&#234;&#148;q    > A0 EA 94 71 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002106FB91140, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002106FB92010, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000002106FBA61A0, 16 bytes long.
 Data: <Xm&#186;o            > 58 6D BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002106FBA6650, 16 bytes long.
 Data: <0m&#186;o            > 30 6D BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002106FBA01B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000002106FBA5E30, 16 bytes long.
 Data: < m&#186;o            > 08 6D BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002106FBA5ED0, 16 bytes long.
 Data: <&#224;l&#186;o            > E0 6C BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002106FBA66F0, 16 bytes long.
 Data: <&#184;l&#186;o            > B8 6C BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002106FBA67E0, 16 bytes long.
 Data: < l&#186;o            > 90 6C BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002106FBA5410, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000002106FBA6600, 16 bytes long.
 Data: <&#184;&#243;&#184;o            > B8 F3 B8 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002106FBA0150, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000002106FBA5A70, 16 bytes long.
 Data: < &#243;&#184;o            > 90 F3 B8 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002106FBA5D40, 16 bytes long.
 Data: <h&#243;&#184;o            > 68 F3 B8 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002106FBA63D0, 16 bytes long.
 Data: <@&#243;&#184;o            > 40 F3 B8 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002106FBA5C50, 16 bytes long.
 Data: < &#243;&#184;o            > 18 F3 B8 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002106FBA6100, 16 bytes long.
 Data: <&#240;&#242;&#184;o            > F0 F2 B8 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002106FBA6330, 16 bytes long.
 Data: <&#200;&#242;&#184;o            > C8 F2 B8 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002106FBA00F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000002106FBA6060, 16 bytes long.
 Data: <&#160;&#242;&#184;o            > A0 F2 B8 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002106FB8F2A0, 320 bytes long.
 Data: <``&#186;o    &#240; &#186;o    > 60 60 BA 6F 10 02 00 00 F0 00 BA 6F 10 02 00 00 
{279} normal block at 0x000002106FBA6290, 16 bytes long.
 Data: <pl&#186;o            > 70 6C BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002106FBA5DE0, 16 bytes long.
 Data: <Hl&#186;o            > 48 6C BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002106FBA0510, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000002106FBA5B10, 16 bytes long.
 Data: < l&#186;o            > 20 6C BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002106FBA0030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000002106FBA6740, 16 bytes long.
 Data: <hk&#186;o            > 68 6B BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002106FBA6240, 16 bytes long.
 Data: <@k&#186;o            > 40 6B BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002106FBA65B0, 16 bytes long.
 Data: < k&#186;o            > 18 6B BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002106FBA5B60, 16 bytes long.
 Data: <&#240;j&#186;o            > F0 6A BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002106FBA6150, 16 bytes long.
 Data: <&#200;j&#186;o            > C8 6A BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002106FBA6970, 16 bytes long.
 Data: <&#160;j&#186;o            > A0 6A BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002106FBA5E80, 16 bytes long.
 Data: <&#160;S&#186;o            > A0 53 BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002106FBA53A0, 40 bytes long.
 Data: < ^&#186;o    &#176;&#194;&#163;q    > 80 5E BA 6F 10 02 00 00 B0 C2 A3 71 10 02 00 00 
{265} normal block at 0x000002106FBA6010, 16 bytes long.
 Data: < j&#186;o            > 80 6A BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002106FBA6560, 16 bytes long.
 Data: <Xj&#186;o            > 58 6A BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002106FBA06F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000002106FBA6510, 16 bytes long.
 Data: <0j&#186;o            > 30 6A BA 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002106FBA6A30, 992 bytes long.
 Data: < e&#186;o    &#240; &#186;o    > 10 65 BA 6F 10 02 00 00 F0 06 BA 6F 10 02 00 00 
{97} normal block at 0x000002106FB9FFD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002106FB9DE20, 16 bytes long.
 Data: <&#176;&#224;&#184;o            > B0 E0 B8 6F 10 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002106FB8E0B0, 40 bytes long.
 Data: < &#222;&#185;o    &#208;&#255;&#185;o    > 20 DE B9 6F 10 02 00 00 D0 FF B9 6F 10 02 00 00 
{74} normal block at 0x000002106FB9D5B0, 16 bytes long.
 Data: < &#234; &#224;&#246;           > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002106FB9E190, 16 bytes long.
 Data: <@&#233; &#224;&#246;           > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002106FB9E4B0, 16 bytes long.
 Data: <&#248;W&#254;&#223;&#246;           > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002106FB9D650, 16 bytes long.
 Data: <&#216;W&#254;&#223;&#246;           > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002106FB9DC40, 16 bytes long.
 Data: <P &#254;&#223;&#246;           > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002106FB9D560, 16 bytes long.
 Data: <0 &#254;&#223;&#246;           > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002106FB9E460, 16 bytes long.
 Data: <&#224; &#254;&#223;&#246;           > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002106FB9DC90, 16 bytes long.
 Data: <  &#254;&#223;&#246;           > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002106FB9DFB0, 16 bytes long.
 Data: <p &#254;&#223;&#246;           > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002106FB9D9C0, 16 bytes long.
 Data: < &#192;&#252;&#223;&#246;           > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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