Task 38608820

Name MCL1_A26_A35_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND8844_0
Workunit 31562026
Created 14 Apr 2026, 18:48:36 UTC
Sent 14 Apr 2026, 18:48:41 UTC
Report deadline 19 Apr 2026, 18:48:41 UTC
Received 15 Apr 2026, 0:41:46 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 1 hours 44 min 15 sec
CPU time 1 hours 44 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 543.91 MB
Peak swap size 8.19 GB
Peak disk usage 2.91 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:58:51 (42328): wrapper (7.9.26016): starting
07:58:51 (42328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A35_0.pdb
QB_A26_A35_0.xml
QB_A26_A35.inpcrd
QB_A26_A35_input.yaml
QB_A26_A35.pdb
QB_A26_A35.prmtop
QB_A26_A35_sys.xml
run.bat
run.sh
07:58:52 (42328): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:58:52 (42328): 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
09:40:46 (42328): C:/Windows/system32/cmd.exe exited; CPU time 6255.031250
09:40:46 (42328): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 142948691 bytes.
Dumping objects ->
{3835607} normal block at 0x000002A149BA8430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835596} normal block at 0x000002A149BA8A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000002A149BA83C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835574} normal block at 0x000002A149BA8120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x000002A147AD4D70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835532} normal block at 0x000002A149B53980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835521} normal block at 0x000002A149B6E580, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835518} normal block at 0x000002A147ACD2D0, 8 bytes long.
 Data: <  &#170;G&#161;   > 00 00 AA 47 A1 02 00 00 
{3834786} normal block at 0x000002A149B6E630, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834073} normal block at 0x000002A147ACD640, 8 bytes long.
 Data: <  &#166;I&#161;   > 80 EB A6 49 A1 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002A147AC1910, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002A147ABE8F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002A147AD5AC0, 16 bytes long.
 Data: <8j&#173;G&#161;           > 38 6A AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A147AD58E0, 16 bytes long.
 Data: < j&#173;G&#161;           > 10 6A AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A147AD0F90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002A147AD5C00, 16 bytes long.
 Data: < i&#173;G&#161;           > E8 69 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A147AD5B60, 16 bytes long.
 Data: <&#192;i&#173;G&#161;           > C0 69 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A147AD6380, 16 bytes long.
 Data: < i&#173;G&#161;           > 98 69 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A147AD57F0, 16 bytes long.
 Data: <pi&#173;G&#161;           > 70 69 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A147AD4DE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002A147AD6330, 16 bytes long.
 Data: < U&#173;G&#161;           > E8 55 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A147AD1770, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002A147AD5D90, 16 bytes long.
 Data: <&#192;U&#173;G&#161;           > C0 55 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A147AD6600, 16 bytes long.
 Data: < U&#173;G&#161;           > 98 55 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A147AD64C0, 16 bytes long.
 Data: <pU&#173;G&#161;           > 70 55 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A147AD5930, 16 bytes long.
 Data: <HU&#173;G&#161;           > 48 55 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A147AD5BB0, 16 bytes long.
 Data: < U&#173;G&#161;           > 20 55 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A147AD65B0, 16 bytes long.
 Data: < T&#173;G&#161;           > F8 54 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002A147AD1A10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002A147AD57A0, 16 bytes long.
 Data: <&#208;T&#173;G&#161;           > D0 54 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A147AD54D0, 320 bytes long.
 Data: < W&#173;G&#161;     &#173;G&#161;   > A0 57 AD 47 A1 02 00 00 10 1A AD 47 A1 02 00 00 
{280} normal block at 0x000002A147AD5840, 16 bytes long.
 Data: <Pi&#173;G&#161;           > 50 69 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A147AD5F20, 16 bytes long.
 Data: <(i&#173;G&#161;           > 28 69 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A147AD1AD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002A147AD61F0, 16 bytes long.
 Data: < i&#173;G&#161;           > 00 69 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A147AD0F30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002A147AD5C50, 16 bytes long.
 Data: <Hh&#173;G&#161;           > 48 68 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A147AD66A0, 16 bytes long.
 Data: < h&#173;G&#161;           > 20 68 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A147AD5750, 16 bytes long.
 Data: < g&#173;G&#161;           > F8 67 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A147AD5980, 16 bytes long.
 Data: <&#208;g&#173;G&#161;           > D0 67 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A147AD5B10, 16 bytes long.
 Data: <&#168;g&#173;G&#161;           > A8 67 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A147AD5A20, 16 bytes long.
 Data: < g&#173;G&#161;           > 80 67 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A147AD6240, 16 bytes long.
 Data: <PN&#173;G&#161;           > 50 4E AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A147AD4E50, 40 bytes long.
 Data: <@b&#173;G&#161;    9&#181;I&#161;   > 40 62 AD 47 A1 02 00 00 80 39 B5 49 A1 02 00 00 
{266} normal block at 0x000002A147AD5ED0, 16 bytes long.
 Data: <`g&#173;G&#161;           > 60 67 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A147AD5E80, 16 bytes long.
 Data: <8g&#173;G&#161;           > 38 67 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A147AD1B30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002A147AD6650, 16 bytes long.
 Data: < g&#173;G&#161;           > 10 67 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A147AD6710, 992 bytes long.
 Data: <Pf&#173;G&#161;   0 &#173;G&#161;   > 50 66 AD 47 A1 02 00 00 30 1B AD 47 A1 02 00 00 
{98} normal block at 0x000002A147AD1590, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002A147ACD730, 16 bytes long.
 Data: < I&#173;G&#161;           > 80 49 AD 47 A1 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002A147AD4980, 40 bytes long.
 Data: <0&#215;&#172;G&#161;     &#173;G&#161;   > 30 D7 AC 47 A1 02 00 00 90 15 AD 47 A1 02 00 00 
{73} normal block at 0x000002A147ACDC80, 16 bytes long.
 Data: <  &#210;^            > 80 EA D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A147ACD7D0, 16 bytes long.
 Data: <@ &#210;^            > 40 E9 D2 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A147ACD8C0, 16 bytes long.
 Data: < W&#207;^            > F8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A147ACDB40, 16 bytes long.
 Data: <&#216;W&#207;^            > D8 57 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A147ACD780, 16 bytes long.
 Data: <P &#207;^            > 50 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A147ACDCD0, 16 bytes long.
 Data: <0 &#207;^            > 30 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A147ACDAF0, 16 bytes long.
 Data: <  &#207;^            > E0 02 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A147ACD3C0, 16 bytes long.
 Data: <  &#207;^            > 10 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A147ACD370, 16 bytes long.
 Data: <p &#207;^            > 70 04 CF 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A147ACD870, 16 bytes long.
 Data: < &#192;&#205;^            > 18 C0 CD 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra