Task 38626460

Name MCL1_RE_A24_A20_r0_5-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-0-6-RND3272_0
Workunit 31576560
Created 24 Apr 2026, 9:14:32 UTC
Sent 24 Apr 2026, 9:27:26 UTC
Report deadline 29 Apr 2026, 9:27:26 UTC
Received 25 Apr 2026, 4:33:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 4 hours 47 min 48 sec
CPU time 3 hours 0 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 486.90 MB
Peak swap size 9.58 GB
Peak disk usage 2.88 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:45:23 (50704): wrapper (7.9.26016): starting
08:45:23 (50704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A20_0.pdb
QB_A24_A20_0.xml
QB_A24_A20.inpcrd
QB_A24_A20_input.yaml
QB_A24_A20.pdb
QB_A24_A20.prmtop
QB_A24_A20_sys.xml
run.bat
run.sh
08:45:24 (50704): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:45:24 (50704): 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\4\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\4\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
13:32:00 (50704): C:/Windows/system32/cmd.exe exited; CPU time 10822.500000
13:32:00 (50704): 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: 335472493 bytes.
Dumping objects ->
{3835367} normal block at 0x000001FF29370630, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835356} normal block at 0x000001FF293706A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835345} normal block at 0x000001FF29370EF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835334} normal block at 0x000001FF29370940, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835323} normal block at 0x000001FF29370E80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835292} normal block at 0x000001FF2CE01560, 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) : {3835279} normal block at 0x000001FF29367BA0, 8 bytes long.
 Data: <   )    > 00 00 89 29 FF 01 00 00 
{3834065} normal block at 0x000001FF29367AB0, 8 bytes long.
 Data: < &#222;4)    > 20 DE 34 29 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001FF29352930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FF2934F8D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001FF2936DD70, 16 bytes long.
 Data: <&#184;&#211;6)            > B8 D3 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FF2936D730, 16 bytes long.
 Data: < &#211;6)            > 90 D3 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FF29365060, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001FF2936E220, 16 bytes long.
 Data: <h&#211;6)            > 68 D3 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FF2936E360, 16 bytes long.
 Data: <@&#211;6)            > 40 D3 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF2936D500, 16 bytes long.
 Data: < &#211;6)            > 18 D3 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF2936D820, 16 bytes long.
 Data: < &#210;6)            > F0 D2 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF29366C30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001FF2936DF00, 16 bytes long.
 Data: < &#202;6)            > F8 CA 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FF29364820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001FF2936DAA0, 16 bytes long.
 Data: <&#208;&#202;6)            > D0 CA 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF2936DE10, 16 bytes long.
 Data: <&#168;&#202;6)            > A8 CA 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF2936E400, 16 bytes long.
 Data: < &#202;6)            > 80 CA 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF2936D8C0, 16 bytes long.
 Data: <X&#202;6)            > 58 CA 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF2936D640, 16 bytes long.
 Data: <0&#202;6)            > 30 CA 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF2936DFA0, 16 bytes long.
 Data: < &#202;6)            > 08 CA 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF29365360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001FF2936E130, 16 bytes long.
 Data: < &#201;6)            > E0 C9 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF2936C9E0, 320 bytes long.
 Data: <0 6)    `S6)    > 30 E1 36 29 FF 01 00 00 60 53 36 29 FF 01 00 00 
{278} normal block at 0x000001FF2936E1D0, 16 bytes long.
 Data: <&#208;&#210;6)            > D0 D2 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FF2936DDC0, 16 bytes long.
 Data: <&#168;&#210;6)            > A8 D2 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF29364E80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001FF2936D6E0, 16 bytes long.
 Data: < &#210;6)            > 80 D2 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF29364880, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001FF2936DE60, 16 bytes long.
 Data: <&#200;&#209;6)            > C8 D1 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF2936D5F0, 16 bytes long.
 Data: < &#209;6)            > A0 D1 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF2936DD20, 16 bytes long.
 Data: <x&#209;6)            > 78 D1 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF29367650, 16 bytes long.
 Data: <P&#209;6)            > 50 D1 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF293675B0, 16 bytes long.
 Data: <(&#209;6)            > 28 D1 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF293674C0, 16 bytes long.
 Data: < &#209;6)            > 00 D1 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FF29367B50, 16 bytes long.
 Data: <&#192;k6)            > C0 6B 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF29366BC0, 40 bytes long.
 Data: <P{6)    `  ,    > 50 7B 36 29 FF 01 00 00 60 15 E0 2C FF 01 00 00 
{264} normal block at 0x000001FF293676A0, 16 bytes long.
 Data: < &#208;6)            > E0 D0 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FF29367B00, 16 bytes long.
 Data: <&#184;&#208;6)            > B8 D0 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF293652A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001FF29367A10, 16 bytes long.
 Data: < &#208;6)            > 90 D0 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001FF2936D090, 992 bytes long.
 Data: < z6)     R6)    > 10 7A 36 29 FF 01 00 00 A0 52 36 29 FF 01 00 00 
{96} normal block at 0x000001FF29364B80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001FF29367790, 16 bytes long.
 Data: < f6)            > 80 66 36 29 FF 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001FF29366680, 40 bytes long.
 Data: < w6)     K6)    > 90 77 36 29 FF 01 00 00 80 4B 36 29 FF 01 00 00 
{71} normal block at 0x000001FF29366F70, 16 bytes long.
 Data: <  ^             > 80 EA 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FF293671A0, 16 bytes long.
 Data: <@ ^             > 40 E9 5E F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FF29366ED0, 16 bytes long.
 Data: < W[             > F8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF293677E0, 16 bytes long.
 Data: <&#216;W[             > D8 57 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF29366F20, 16 bytes long.
 Data: <P [             > 50 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF29366D90, 16 bytes long.
 Data: <0 [             > 30 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF29366DE0, 16 bytes long.
 Data: <  [             > E0 02 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF29367740, 16 bytes long.
 Data: <  [             > 10 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF29367100, 16 bytes long.
 Data: <p [             > 70 04 5B F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FF29366E30, 16 bytes long.
 Data: < &#192;Y             > 18 C0 59 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra