Task 38628813

Name MCL1_RE_A42_A32_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1_RE-1-6-RND7525_0
Workunit 31578392
Created 24 Apr 2026, 22:07:53 UTC
Sent 24 Apr 2026, 22:08:05 UTC
Report deadline 29 Apr 2026, 22:08:05 UTC
Received 24 Apr 2026, 23:41:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609285
Run time 1 hours 32 min 21 sec
CPU time 1 hours 29 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 111,639.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 522.79 MB
Peak swap size 12.96 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:08:47 (51304): wrapper (7.9.26016): starting
15:08:47 (51304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A32_0.pdb
QB_A42_A32_0.xml
QB_A42_A32.inpcrd
QB_A42_A32_input.yaml
QB_A42_A32.pdb
QB_A42_A32.prmtop
QB_A42_A32_sys.xml
run.bat
run.sh
15:08:48 (51304): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:08:48 (51304): 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
16:40:34 (51304): C:/Windows/system32/cmd.exe exited; CPU time 5359.546875
16:40:34 (51304): 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: 98637651 bytes.
Dumping objects ->
{3835200} normal block at 0x000002AE43905350, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x000002AE43904FD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000002AE43904F60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835167} normal block at 0x000002AE43904DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835156} normal block at 0x000002AE439052E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835125} normal block at 0x000002AE45795730, 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) : {3835112} normal block at 0x000002AE438FD4F0, 8 bytes long.
 Data: <  &#140;C&#174;   > 00 00 8C 43 AE 02 00 00 
{3833961} normal block at 0x000002AE438FD810, 8 bytes long.
 Data: <@K&#130;E&#174;   > 40 4B 82 45 AE 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002AE438F14E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AE438F2850, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002AE43905FA0, 16 bytes long.
 Data: < l C&#174;           > 98 6C 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AE43906400, 16 bytes long.
 Data: <pl C&#174;           > 70 6C 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AE43901CC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002AE439068B0, 16 bytes long.
 Data: <Hl C&#174;           > 48 6C 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AE43905F50, 16 bytes long.
 Data: < l C&#174;           > 20 6C 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AE439064F0, 16 bytes long.
 Data: <&#248;k C&#174;           > F8 6B 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AE439063B0, 16 bytes long.
 Data: <&#208;k C&#174;           > D0 6B 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AE43904E10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002AE43906130, 16 bytes long.
 Data: <X  C&#174;           > 58 0D 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AE43901480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002AE43906360, 16 bytes long.
 Data: <0  C&#174;           > 30 0D 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AE43906310, 16 bytes long.
 Data: <   C&#174;           > 08 0D 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AE439060E0, 16 bytes long.
 Data: <&#224;  C&#174;           > E0 0C 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AE43905B90, 16 bytes long.
 Data: <&#184;  C&#174;           > B8 0C 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AE43905E60, 16 bytes long.
 Data: <   C&#174;           > 90 0C 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AE439062C0, 16 bytes long.
 Data: <h  C&#174;           > 68 0C 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AE43900FA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002AE43906270, 16 bytes long.
 Data: <@  C&#174;           > 40 0C 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AE43900C40, 320 bytes long.
 Data: <pb C&#174;   &#160;  C&#174;   > 70 62 90 43 AE 02 00 00 A0 0F 90 43 AE 02 00 00 
{276} normal block at 0x000002AE439065E0, 16 bytes long.
 Data: <&#176;k C&#174;           > B0 6B 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AE43905D70, 16 bytes long.
 Data: < k C&#174;           > 88 6B 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AE43901B40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002AE43905D20, 16 bytes long.
 Data: <`k C&#174;           > 60 6B 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AE439014E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002AE43905B40, 16 bytes long.
 Data: <&#168;j C&#174;           > A8 6A 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AE439064A0, 16 bytes long.
 Data: < j C&#174;           > 80 6A 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AE43905CD0, 16 bytes long.
 Data: <Xj C&#174;           > 58 6A 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AE43906900, 16 bytes long.
 Data: <0j C&#174;           > 30 6A 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AE43905A00, 16 bytes long.
 Data: < j C&#174;           > 08 6A 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AE43906220, 16 bytes long.
 Data: <&#224;i C&#174;           > E0 69 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AE43906180, 16 bytes long.
 Data: <@P C&#174;           > 40 50 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AE43905040, 40 bytes long.
 Data: < a C&#174;   0WyE&#174;   > 80 61 90 43 AE 02 00 00 30 57 79 45 AE 02 00 00 
{262} normal block at 0x000002AE43905BE0, 16 bytes long.
 Data: <&#192;i C&#174;           > C0 69 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AE43905E10, 16 bytes long.
 Data: < i C&#174;           > 98 69 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AE43901840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002AE43905F00, 16 bytes long.
 Data: <pi C&#174;           > 70 69 90 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002AE43906970, 992 bytes long.
 Data: < _ C&#174;   @  C&#174;   > 00 5F 90 43 AE 02 00 00 40 18 90 43 AE 02 00 00 
{94} normal block at 0x000002AE43901C60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002AE438FD360, 16 bytes long.
 Data: <@&#235;&#142;C&#174;           > 40 EB 8E 43 AE 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002AE438EEB40, 40 bytes long.
 Data: <`&#211; C&#174;   `  C&#174;   > 60 D3 8F 43 AE 02 00 00 60 1C 90 43 AE 02 00 00 
{71} normal block at 0x000002AE438FDE00, 16 bytes long.
 Data: < &#234;&#149;&#235;&#247;           > 80 EA 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AE438FDDB0, 16 bytes long.
 Data: <@&#233;&#149;&#235;&#247;           > 40 E9 95 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AE438FD4A0, 16 bytes long.
 Data: <&#248;W&#146;&#235;&#247;           > F8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AE438FE030, 16 bytes long.
 Data: <&#216;W&#146;&#235;&#247;           > D8 57 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AE438FD220, 16 bytes long.
 Data: <P &#146;&#235;&#247;           > 50 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AE438FE120, 16 bytes long.
 Data: <0 &#146;&#235;&#247;           > 30 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AE438FD450, 16 bytes long.
 Data: <&#224; &#146;&#235;&#247;           > E0 02 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AE438FE0D0, 16 bytes long.
 Data: <  &#146;&#235;&#247;           > 10 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AE438FDA90, 16 bytes long.
 Data: <p &#146;&#235;&#247;           > 70 04 92 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AE438FD950, 16 bytes long.
 Data: < &#192; &#235;&#247;           > 18 C0 90 EB F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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