Task 38607698

Name MCL1_A25_A18_r0_2-QUICO_ATM_OpenFF_MCL1-1-6-RND4666_0
Workunit 31561148
Created 14 Apr 2026, 12:54:32 UTC
Sent 14 Apr 2026, 12:54:39 UTC
Report deadline 19 Apr 2026, 12:54:39 UTC
Received 14 Apr 2026, 16:00:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643315
Run time 2 hours 40 min 43 sec
CPU time 2 hours 40 min 42 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 540.42 MB
Peak swap size 12.92 GB
Peak disk usage 2.92 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:20:17 (190592): wrapper (7.9.26016): starting
15:20:17 (190592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18_0.pdb
QB_A25_A18_0.xml
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
15:20:20 (190592): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:20:20 (190592): 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
18:00:15 (190592): C:/Windows/system32/cmd.exe exited; CPU time 9642.312500
18:00:15 (190592): 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: 212064379 bytes.
Dumping objects ->
{3835597} normal block at 0x000002012CD608B0, 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 0x000002012CD60E60, 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 0x000002012CD61410, 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 0x000002012CD60A00, 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 0x000002012CD60920, 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 0x000002012CE0DCD0, 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 0x000002012CD3DFE0, 8 bytes long.
 Data: <  &#139;.    > 00 00 8B 2E 01 02 00 00 
{3833971} normal block at 0x000002012CD3D540, 8 bytes long.
 Data: <P &#199;.    > 50 16 C7 2E 01 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000002012CD22870, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002012CD23420, 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 0x000002012CD3D4F0, 16 bytes long.
 Data: <&#232;&#230;&#211;,            > E8 E6 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002012CD3D4A0, 16 bytes long.
 Data: <&#192;&#230;&#211;,            > C0 E6 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002012CD36610, 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 0x000002012CD3DEF0, 16 bytes long.
 Data: < &#230;&#211;,            > 98 E6 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002012CD3D9A0, 16 bytes long.
 Data: <p&#230;&#211;,            > 70 E6 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002012CD3DE50, 16 bytes long.
 Data: <H&#230;&#211;,            > 48 E6 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002012CD3D450, 16 bytes long.
 Data: < &#230;&#211;,            > 20 E6 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002012CD38A90, 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 0x000002012CD3D5E0, 16 bytes long.
 Data: <( &#210;,            > 28 05 D2 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002012CD36DF0, 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 0x000002012CD3DE00, 16 bytes long.
 Data: <  &#210;,            > 00 05 D2 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002012CD3D400, 16 bytes long.
 Data: <&#216; &#210;,            > D8 04 D2 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002012CD3D360, 16 bytes long.
 Data: <&#176; &#210;,            > B0 04 D2 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002012CD3DF90, 16 bytes long.
 Data: <  &#210;,            > 88 04 D2 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002012CD3DDB0, 16 bytes long.
 Data: <` &#210;,            > 60 04 D2 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002012CD3D310, 16 bytes long.
 Data: <8 &#210;,            > 38 04 D2 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002012CD37090, 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 0x000002012CD3DD60, 16 bytes long.
 Data: <  &#210;,            > 10 04 D2 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002012CD20410, 320 bytes long.
 Data: <`&#221;&#211;,     p&#211;,    > 60 DD D3 2C 01 02 00 00 90 70 D3 2C 01 02 00 00 
{281} normal block at 0x000002012CD3DF40, 16 bytes long.
 Data: < &#230;&#211;,            > 00 E6 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002012CD3D3B0, 16 bytes long.
 Data: <&#216;&#229;&#211;,            > D8 E5 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002012CD36550, 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 0x000002012CD3DA90, 16 bytes long.
 Data: <&#176;&#229;&#211;,            > B0 E5 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002012CD371B0, 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 0x000002012CD3DD10, 16 bytes long.
 Data: <&#248;&#228;&#211;,            > F8 E4 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002012CD3DC70, 16 bytes long.
 Data: <&#208;&#228;&#211;,            > D0 E4 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002012CD3D2C0, 16 bytes long.
 Data: <&#168;&#228;&#211;,            > A8 E4 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002012CD3D270, 16 bytes long.
 Data: < &#228;&#211;,            > 80 E4 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002012CD3DC20, 16 bytes long.
 Data: <X&#228;&#211;,            > 58 E4 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002012CD3D7C0, 16 bytes long.
 Data: <0&#228;&#211;,            > 30 E4 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002012CD3D950, 16 bytes long.
 Data: <&#192;&#133;&#211;,            > C0 85 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002012CD385C0, 40 bytes long.
 Data: <P&#217;&#211;,    &#208;&#220;&#224;,    > 50 D9 D3 2C 01 02 00 00 D0 DC E0 2C 01 02 00 00 
{267} normal block at 0x000002012CD3D680, 16 bytes long.
 Data: < &#228;&#211;,            > 10 E4 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002012CD3D220, 16 bytes long.
 Data: <&#232;&#227;&#211;,            > E8 E3 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002012CD36850, 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 0x000002012CD3DBD0, 16 bytes long.
 Data: <&#192;&#227;&#211;,            > C0 E3 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002012CD3E3C0, 992 bytes long.
 Data: <&#208;&#219;&#211;,    Ph&#211;,    > D0 DB D3 2C 01 02 00 00 50 68 D3 2C 01 02 00 00 
{99} normal block at 0x000002012CD37030, 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 0x000002012CD3DB30, 16 bytes long.
 Data: <` &#211;,            > 60 88 D3 2C 01 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000002012CD38860, 40 bytes long.
 Data: <0&#219;&#211;,    0p&#211;,    > 30 DB D3 2C 01 02 00 00 30 70 D3 2C 01 02 00 00 
{76} normal block at 0x000002012CD2F750, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 9D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002012CD2F6B0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 9D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002012CD2F660, 16 bytes long.
 Data: <&#248;W&#154; &#246;           > F8 57 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002012CD2F1B0, 16 bytes long.
 Data: <&#216;W&#154; &#246;           > D8 57 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002012CD2F570, 16 bytes long.
 Data: <P &#154; &#246;           > 50 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002012CD2F160, 16 bytes long.
 Data: <0 &#154; &#246;           > 30 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002012CD2E940, 16 bytes long.
 Data: <&#224; &#154; &#246;           > E0 02 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002012CD2F0C0, 16 bytes long.
 Data: <  &#154; &#246;           > 10 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002012CD2F070, 16 bytes long.
 Data: <p &#154; &#246;           > 70 04 9A 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002012CD2EF30, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 98 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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