Task 38612060

Name MCL1_A16_A11_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND0435_0
Workunit 31564710
Created 16 Apr 2026, 2:42:40 UTC
Sent 16 Apr 2026, 2:42:48 UTC
Report deadline 21 Apr 2026, 2:42:48 UTC
Received 16 Apr 2026, 19:00:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 3 hours 27 min 12 sec
CPU time 3 hours 4 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 504.21 MB
Peak swap size 12.83 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
17:29:20 (43652): wrapper (7.9.26016): starting
17:29:20 (43652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
17:29:21 (43652): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:29:21 (43652): 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:\BOINC\004\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:\BOINC\004\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
21:00:18 (43652): C:/Windows/system32/cmd.exe exited; CPU time 11082.656250
21:00:18 (43652): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 383546551 bytes.
Dumping objects ->
{3835245} normal block at 0x00000262755B6670, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x0000026277375190, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x0000026277374DD0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x0000026277375130, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x0000026277375670, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x00000262755B6600, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x00000262755FF840, 140 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) : {3835156} normal block at 0x00000262755AD820, 8 bytes long.
 Data: <  &#189;ub   > 00 00 BD 75 62 02 00 00 
{3834543} normal block at 0x00000262755FF770, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x00000262755AD1E0, 8 bytes long.
 Data: < &#213;Yub   > 00 D5 59 75 62 02 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000262755A1440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000262755A2530, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x00000262755B5280, 16 bytes long.
 Data: <(^[ub           > 28 5E 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000262755B4F10, 16 bytes long.
 Data: < ^[ub           > 00 5E 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000262755B0880, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x00000262755B4E70, 16 bytes long.
 Data: <&#216;][ub           > D8 5D 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000262755B54B0, 16 bytes long.
 Data: <&#176;][ub           > B0 5D 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000262755B50A0, 16 bytes long.
 Data: < ][ub           > 88 5D 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000262755B5050, 16 bytes long.
 Data: <`][ub           > 60 5D 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000262755B61A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x00000262755B4E20, 16 bytes long.
 Data: <H Zub           > 48 05 5A 75 62 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000262755B0CA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x00000262755B5230, 16 bytes long.
 Data: <  Zub           > 20 05 5A 75 62 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000262755B5140, 16 bytes long.
 Data: <&#248; Zub           > F8 04 5A 75 62 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000262755B4A10, 16 bytes long.
 Data: <&#208; Zub           > D0 04 5A 75 62 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000262755B5190, 16 bytes long.
 Data: <&#168; Zub           > A8 04 5A 75 62 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000262755B4BA0, 16 bytes long.
 Data: <  Zub           > 80 04 5A 75 62 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000262755B4F60, 16 bytes long.
 Data: <X Zub           > 58 04 5A 75 62 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000262755B0B20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x00000262755B4A60, 16 bytes long.
 Data: <0 Zub           > 30 04 5A 75 62 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000262755A0430, 320 bytes long.
 Data: <`J[ub     [ub   > 60 4A 5B 75 62 02 00 00 20 0B 5B 75 62 02 00 00 
{266} normal block at 0x00000262755B47E0, 16 bytes long.
 Data: <@][ub           > 40 5D 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000262755B51E0, 16 bytes long.
 Data: < ][ub           > 18 5D 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000262755B0400, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x00000262755B53C0, 16 bytes long.
 Data: <&#240;\[ub           > F0 5C 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000262755B0E20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x00000262755B4DD0, 16 bytes long.
 Data: <8\[ub           > 38 5C 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000262755B4B50, 16 bytes long.
 Data: < \[ub           > 10 5C 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000262755B4D80, 16 bytes long.
 Data: <&#232;[[ub           > E8 5B 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000262755B4D30, 16 bytes long.
 Data: <&#192;[[ub           > C0 5B 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000262755B50F0, 16 bytes long.
 Data: < [[ub           > 98 5B 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000262755B4740, 16 bytes long.
 Data: <p[[ub           > 70 5B 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000262755B4920, 16 bytes long.
 Data: < &#225;Yub           > 20 E1 59 75 62 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002627559E120, 40 bytes long.
 Data: < I[ub    f[ub   > 20 49 5B 75 62 02 00 00 00 66 5B 75 62 02 00 00 
{252} normal block at 0x00000262755B4FB0, 16 bytes long.
 Data: <P[[ub           > 50 5B 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000262755B49C0, 16 bytes long.
 Data: <([[ub           > 28 5B 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000262755B1000, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x00000262755B4790, 16 bytes long.
 Data: < [[ub           > 00 5B 5B 75 62 02 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x00000262755B5B00, 992 bytes long.
 Data: < G[ub     [ub   > 90 47 5B 75 62 02 00 00 00 10 5B 75 62 02 00 00 
{84} normal block at 0x00000262755B08E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x00000262755AD9B0, 16 bytes long.
 Data: <0&#218;Yub           > 30 DA 59 75 62 02 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000002627559DA30, 40 bytes long.
 Data: <&#176;&#217;Zub   &#224; [ub   > B0 D9 5A 75 62 02 00 00 E0 08 5B 75 62 02 00 00 
{61} normal block at 0x00000262755AD550, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000262755AD8C0, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000262755ACE20, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000262755AD370, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000262755AD780, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000262755AD6E0, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000262755ADCD0, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000262755AD690, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000262755AD5A0, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x00000262755ADA50, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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