Task 38610747

Name MCL1_A01_A27_r0_2-QUICO_ATM_OpenFF_MCL1-2-6-RND0168_0
Workunit 31563591
Created 15 Apr 2026, 12:40:46 UTC
Sent 15 Apr 2026, 12:40:57 UTC
Report deadline 20 Apr 2026, 12:40:57 UTC
Received 15 Apr 2026, 15:53:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643315
Run time 2 hours 57 min 22 sec
CPU time 2 hours 44 min 23 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 517.29 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>
14:56:28 (48600): wrapper (7.9.26016): starting
14:56:28 (48600): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A27_0.pdb
QB_A01_A27_0.xml
QB_A01_A27.inpcrd
QB_A01_A27_input.yaml
QB_A01_A27.pdb
QB_A01_A27.prmtop
QB_A01_A27_sys.xml
run.bat
run.sh
14:56:32 (48600): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:56:32 (48600): 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
17:53:02 (48600): C:/Windows/system32/cmd.exe exited; CPU time 9863.343750
17:53:02 (48600): 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: 212699935 bytes.
Dumping objects ->
{3835597} normal block at 0x000001E85F4CC5D0, 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 0x000001E85F4CBDF0, 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 0x000001E85F4CC2C0, 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 0x000001E85F4CC790, 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 0x000001E85D48CBC0, 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 0x000001E85F444B40, 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 0x000001E85D48BCB0, 8 bytes long.
 Data: <  	_&#232;   > 00 00 09 5F E8 01 00 00 
{3833971} normal block at 0x000001E85D48BF80, 8 bytes long.
 Data: < &#198;I_&#232;   > 00 C6 49 5F E8 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001E85D471450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001E85D472080, 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 0x000001E85D48BAD0, 16 bytes long.
 Data: <x&#214;H]&#232;           > 78 D6 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001E85D48C3E0, 16 bytes long.
 Data: <P&#214;H]&#232;           > 50 D6 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001E85D485BE0, 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 0x000001E85D48C2F0, 16 bytes long.
 Data: <(&#214;H]&#232;           > 28 D6 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E85D48B850, 16 bytes long.
 Data: < &#214;H]&#232;           > 00 D6 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E85D48B8F0, 16 bytes long.
 Data: <&#216;&#213;H]&#232;           > D8 D5 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E85D48C200, 16 bytes long.
 Data: <&#176;&#213;H]&#232;           > B0 D5 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E85D48CCA0, 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 0x000001E85D48C0C0, 16 bytes long.
 Data: <X&#207;H]&#232;           > 58 CF 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E85D486120, 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 0x000001E85D48BF30, 16 bytes long.
 Data: <0&#207;H]&#232;           > 30 CF 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E85D48BDA0, 16 bytes long.
 Data: < &#207;H]&#232;           > 08 CF 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E85D48C1B0, 16 bytes long.
 Data: <&#224;&#206;H]&#232;           > E0 CE 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E85D48BEE0, 16 bytes long.
 Data: <&#184;&#206;H]&#232;           > B8 CE 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E85D48BA30, 16 bytes long.
 Data: < &#206;H]&#232;           > 90 CE 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E85D48C430, 16 bytes long.
 Data: <h&#206;H]&#232;           > 68 CE 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E85D485B80, 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 0x000001E85D48B7B0, 16 bytes long.
 Data: <@&#206;H]&#232;           > 40 CE 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E85D48CE40, 320 bytes long.
 Data: <&#176;&#183;H]&#232;    [H]&#232;   > B0 B7 48 5D E8 01 00 00 80 5B 48 5D E8 01 00 00 
{281} normal block at 0x000001E85D48B6C0, 16 bytes long.
 Data: < &#213;H]&#232;           > 90 D5 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E85D48B760, 16 bytes long.
 Data: <h&#213;H]&#232;           > 68 D5 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E85D485A60, 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 0x000001E85D48BD00, 16 bytes long.
 Data: <@&#213;H]&#232;           > 40 D5 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E85D486060, 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 0x000001E85D48C020, 16 bytes long.
 Data: < &#212;H]&#232;           > 88 D4 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E85D48BC60, 16 bytes long.
 Data: <`&#212;H]&#232;           > 60 D4 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E85D48C160, 16 bytes long.
 Data: <8&#212;H]&#232;           > 38 D4 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E85D48BE40, 16 bytes long.
 Data: < &#212;H]&#232;           > 10 D4 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E85D48BDF0, 16 bytes long.
 Data: <&#232;&#211;H]&#232;           > E8 D3 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E85D48C110, 16 bytes long.
 Data: <&#192;&#211;H]&#232;           > C0 D3 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E85D48BC10, 16 bytes long.
 Data: < &#202;H]&#232;           > 00 CA 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E85D48CA00, 40 bytes long.
 Data: < &#188;H]&#232;   @KD_&#232;   > 10 BC 48 5D E8 01 00 00 40 4B 44 5F E8 01 00 00 
{267} normal block at 0x000001E85D48C390, 16 bytes long.
 Data: <&#160;&#211;H]&#232;           > A0 D3 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E85D48BBC0, 16 bytes long.
 Data: <x&#211;H]&#232;           > 78 D3 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E85D485940, 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 0x000001E85D48BB70, 16 bytes long.
 Data: <P&#211;H]&#232;           > 50 D3 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E85D48D350, 992 bytes long.
 Data: <p&#187;H]&#232;   @YH]&#232;   > 70 BB 48 5D E8 01 00 00 40 59 48 5D E8 01 00 00 
{99} normal block at 0x000001E85D485AC0, 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 0x000001E85D48BD50, 16 bytes long.
 Data: <&#240;&#198;H]&#232;           > F0 C6 48 5D E8 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001E85D48C6F0, 40 bytes long.
 Data: <P&#189;H]&#232;   &#192;ZH]&#232;   > 50 BD 48 5D E8 01 00 00 C0 5A 48 5D E8 01 00 00 
{76} normal block at 0x000001E85D47DD10, 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 0x000001E85D47DCC0, 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 0x000001E85D47DAE0, 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 0x000001E85D47E800, 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 0x000001E85D47E710, 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 0x000001E85D47DE50, 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 0x000001E85D47E6C0, 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 0x000001E85D47E350, 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 0x000001E85D47E300, 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 0x000001E85D47E4E0, 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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