Task 38619959

Name hif2a_2_A26_A16_r0_1-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND1362_0
Workunit 31571250
Created 19 Apr 2026, 3:39:57 UTC
Sent 19 Apr 2026, 3:40:06 UTC
Report deadline 24 Apr 2026, 3:40:06 UTC
Received 19 Apr 2026, 6:31:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643315
Run time 2 hours 49 min 18 sec
CPU time 2 hours 37 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 104,762.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 513.73 MB
Peak swap size 12.87 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:42:27 (168592): wrapper (7.9.26016): starting
05:42:27 (168592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A16_0.pdb
QB_A26_A16_0.xml
QB_A26_A16.inpcrd
QB_A26_A16_input.yaml
QB_A26_A16.pdb
QB_A26_A16.prmtop
QB_A26_A16_sys.xml
run.bat
run.sh
05:42:29 (168592): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:42:29 (168592): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' n'est pas reconnu en tant que commande interne
ou externe, un programme ex&#130;cutable ou un fichier de commandes.
  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
08:31:00 (168592): C:/Windows/system32/cmd.exe exited; CPU time 9463.312500
08:31:00 (168592): 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: 211674117 bytes.
Dumping objects ->
{3835597} normal block at 0x0000020407C79F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835586} normal block at 0x0000020407C7A150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835575} normal block at 0x0000020407C79EB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835564} normal block at 0x0000020407C79E40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000020405D4CD50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835522} normal block at 0x0000020407BF3FE0, 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) : {3835509} normal block at 0x0000020405D49BD0, 8 bytes long.
 Data: <        > 00 00 8D 07 04 02 00 00 
{3833971} normal block at 0x0000020405D49A40, 8 bytes long.
 Data: <&#208;W&#215;     > D0 57 D7 05 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000020405D32ED0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000020405D341F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000020405D49810, 16 bytes long.
 Data: <H&#212;&#212;             > 48 D4 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020405D496D0, 16 bytes long.
 Data: < &#212;&#212;             > 20 D4 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020405D474C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000020405D49630, 16 bytes long.
 Data: <&#248;&#211;&#212;             > F8 D3 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020405D49DB0, 16 bytes long.
 Data: <&#208;&#211;&#212;             > D0 D3 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020405D49360, 16 bytes long.
 Data: <&#168;&#211;&#212;             > A8 D3 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020405D49EF0, 16 bytes long.
 Data: < &#211;&#212;             > 80 D3 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020405D4CC00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000020405D495E0, 16 bytes long.
 Data: < &#208;&#212;             > 08 D0 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020405D475E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000020405D499F0, 16 bytes long.
 Data: <&#224;&#207;&#212;             > E0 CF D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020405D49D60, 16 bytes long.
 Data: <&#184;&#207;&#212;             > B8 CF D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020405D49C20, 16 bytes long.
 Data: < &#207;&#212;             > 90 CF D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020405D49270, 16 bytes long.
 Data: <h&#207;&#212;             > 68 CF D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020405D49220, 16 bytes long.
 Data: <@&#207;&#212;             > 40 CF D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020405D49950, 16 bytes long.
 Data: < &#207;&#212;             > 18 CF D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020405D47400, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000020405D49E00, 16 bytes long.
 Data: <&#240;&#206;&#212;             > F0 CE D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020405D4CEF0, 320 bytes long.
 Data: < &#158;&#212;      t&#212;     > 00 9E D4 05 04 02 00 00 00 74 D4 05 04 02 00 00 
{281} normal block at 0x0000020405D494F0, 16 bytes long.
 Data: <`&#211;&#212;             > 60 D3 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020405D49540, 16 bytes long.
 Data: <8&#211;&#212;             > 38 D3 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020405D47760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000020405D49130, 16 bytes long.
 Data: < &#211;&#212;             > 10 D3 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020405D470A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000020405D49400, 16 bytes long.
 Data: <X&#210;&#212;             > 58 D2 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020405D499A0, 16 bytes long.
 Data: <0&#210;&#212;             > 30 D2 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020405D49770, 16 bytes long.
 Data: < &#210;&#212;             > 08 D2 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020405D49CC0, 16 bytes long.
 Data: <&#224;&#209;&#212;             > E0 D1 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020405D49310, 16 bytes long.
 Data: <&#184;&#209;&#212;             > B8 D1 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020405D49D10, 16 bytes long.
 Data: < &#209;&#212;             > 90 D1 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020405D490E0, 16 bytes long.
 Data: <`&#201;&#212;             > 60 C9 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020405D4C960, 40 bytes long.
 Data: <&#224; &#212;     &#224;?&#191;     > E0 90 D4 05 04 02 00 00 E0 3F BF 07 04 02 00 00 
{267} normal block at 0x0000020405D49590, 16 bytes long.
 Data: <p&#209;&#212;             > 70 D1 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020405D49B80, 16 bytes long.
 Data: <H&#209;&#212;             > 48 D1 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020405D47460, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000020405D49FE0, 16 bytes long.
 Data: < &#209;&#212;             > 20 D1 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020405D4D120, 992 bytes long.
 Data: <&#224;&#159;&#212;     `t&#212;     > E0 9F D4 05 04 02 00 00 60 74 D4 05 04 02 00 00 
{99} normal block at 0x0000020405D472E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000020405D49F40, 16 bytes long.
 Data: <&#208;&#201;&#212;             > D0 C9 D4 05 04 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000020405D4C9D0, 40 bytes long.
 Data: <@&#159;&#212;     &#224;r&#212;     > 40 9F D4 05 04 02 00 00 E0 72 D4 05 04 02 00 00 
{76} normal block at 0x0000020405D3F150, 16 bytes long.
 Data: < &#234;&#216;&#156;&#247;           > 80 EA D8 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000020405D3F0B0, 16 bytes long.
 Data: <@&#233;&#216;&#156;&#247;           > 40 E9 D8 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020405D3F060, 16 bytes long.
 Data: <&#248;W&#213;&#156;&#247;           > F8 57 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020405D3FF10, 16 bytes long.
 Data: <&#216;W&#213;&#156;&#247;           > D8 57 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020405D3FE70, 16 bytes long.
 Data: <P &#213;&#156;&#247;           > 50 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020405D3FC40, 16 bytes long.
 Data: <0 &#213;&#156;&#247;           > 30 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020405D3FB50, 16 bytes long.
 Data: <&#224; &#213;&#156;&#247;           > E0 02 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020405D3FB00, 16 bytes long.
 Data: <  &#213;&#156;&#247;           > 10 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020405D3FAB0, 16 bytes long.
 Data: <p &#213;&#156;&#247;           > 70 04 D5 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020405D3FA10, 16 bytes long.
 Data: < &#192;&#211;&#156;&#247;           > 18 C0 D3 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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