Task 38599818

Name MCL1_A26_A08_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND5509_0
Workunit 31554660
Created 8 Apr 2026, 21:36:50 UTC
Sent 8 Apr 2026, 21:36:55 UTC
Report deadline 13 Apr 2026, 21:36:55 UTC
Received 9 Apr 2026, 6:29:16 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651346
Run time 4 hours 36 min 25 sec
CPU time 4 hours 2 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,331.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.21 MB
Peak swap size 12.60 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
20:41:43 (18024): wrapper (7.9.26016): starting
20:41:43 (18024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
20:41:44 (18024): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:41:44 (18024): 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\1\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\1\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:17:30 (18024): C:/Windows/system32/cmd.exe exited; CPU time 14527.984375
01:17:30 (18024): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 199336783 bytes.
Dumping objects ->
{3835568} normal block at 0x000002043E462CE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835557} normal block at 0x000002043E462F80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835546} normal block at 0x000002043E462F10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835535} normal block at 0x000002043E462C70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835524} normal block at 0x000002043E462EA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835493} normal block at 0x0000020440275BA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000002043E44D5C0, 235 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) : {3835479} normal block at 0x000002043E45D790, 8 bytes long.
 Data: <  &#150;>    > 00 00 96 3E 04 02 00 00 
{3834703} normal block at 0x000002043E44D6F0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002043E45D2E0, 8 bytes long.
 Data: <&#192;3F>    > C0 33 46 3E 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002043E450B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002043E4519E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002043E463900, 16 bytes long.
 Data: <&#232;OF>            > E8 4F 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002043E463D60, 16 bytes long.
 Data: <&#192;OF>            > C0 4F 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002043E4604B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002043E464850, 16 bytes long.
 Data: < OF>            > 98 4F 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002043E463B30, 16 bytes long.
 Data: <pOF>            > 70 4F 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002043E464620, 16 bytes long.
 Data: <HOF>            > 48 4F 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002043E464080, 16 bytes long.
 Data: < OF>            > 20 4F 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002043E44C470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002043E4647B0, 16 bytes long.
 Data: <X&#240;D>            > 58 F0 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002043E460ED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002043E464120, 16 bytes long.
 Data: <0&#240;D>            > 30 F0 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002043E463A40, 16 bytes long.
 Data: < &#240;D>            > 08 F0 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002043E464490, 16 bytes long.
 Data: <&#224;&#239;D>            > E0 EF 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002043E464260, 16 bytes long.
 Data: <&#184;&#239;D>            > B8 EF 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002043E464440, 16 bytes long.
 Data: < &#239;D>            > 90 EF 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002043E463CC0, 16 bytes long.
 Data: <h&#239;D>            > 68 EF 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002043E460990, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002043E463B80, 16 bytes long.
 Data: <@&#239;D>            > 40 EF 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002043E44EF40, 320 bytes long.
 Data: < ;F>     	F>    > 80 3B 46 3E 04 02 00 00 90 09 46 3E 04 02 00 00 
{273} normal block at 0x000002043E4643F0, 16 bytes long.
 Data: < OF>            > 00 4F 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002043E464350, 16 bytes long.
 Data: <&#216;NF>            > D8 4E 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002043E461050, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002043E464710, 16 bytes long.
 Data: <&#176;NF>            > B0 4E 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002043E460DB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002043E464300, 16 bytes long.
 Data: <&#248;MF>            > F8 4D 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002043E4642B0, 16 bytes long.
 Data: <&#208;MF>            > D0 4D 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002043E4639A0, 16 bytes long.
 Data: <&#168;MF>            > A8 4D 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002043E463D10, 16 bytes long.
 Data: < MF>            > 80 4D 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002043E464760, 16 bytes long.
 Data: <XMF>            > 58 4D 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002043E4641C0, 16 bytes long.
 Data: <0MF>            > 30 4D 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002043E464030, 16 bytes long.
 Data: < &#226;D>            > 80 E2 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002043E44E280, 40 bytes long.
 Data: <0@F>    &#160;['@    > 30 40 46 3E 04 02 00 00 A0 5B 27 40 04 02 00 00 
{259} normal block at 0x000002043E463F40, 16 bytes long.
 Data: < MF>            > 10 4D 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002043E463AE0, 16 bytes long.
 Data: <&#232;LF>            > E8 4C 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002043E460D50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002043E464800, 16 bytes long.
 Data: <&#192;LF>            > C0 4C 46 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002043E464CC0, 992 bytes long.
 Data: < HF>    P F>    > 00 48 46 3E 04 02 00 00 50 0D 46 3E 04 02 00 00 
{91} normal block at 0x000002043E460CF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002043E45D290, 16 bytes long.
 Data: < &#174;D>            > 80 AE 44 3E 04 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002043E44AE80, 40 bytes long.
 Data: < &#210;E>    &#240; F>    > 90 D2 45 3E 04 02 00 00 F0 0C 46 3E 04 02 00 00 
{68} normal block at 0x000002043E45D8D0, 16 bytes long.
 Data: < &#234;&#147;&#217;&#247;           > 80 EA 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002043E45DAB0, 16 bytes long.
 Data: <@&#233;&#147;&#217;&#247;           > 40 E9 93 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002043E45DC90, 16 bytes long.
 Data: <&#248;W &#217;&#247;           > F8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002043E45DD30, 16 bytes long.
 Data: <&#216;W &#217;&#247;           > D8 57 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002043E45D6F0, 16 bytes long.
 Data: <P  &#217;&#247;           > 50 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002043E45CE80, 16 bytes long.
 Data: <0  &#217;&#247;           > 30 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002043E45D3D0, 16 bytes long.
 Data: <&#224;  &#217;&#247;           > E0 02 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002043E45D880, 16 bytes long.
 Data: <   &#217;&#247;           > 10 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002043E45D510, 16 bytes long.
 Data: <p  &#217;&#247;           > 70 04 90 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002043E45DBA0, 16 bytes long.
 Data: < &#192;&#142;&#217;&#247;           > 18 C0 8E D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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