Task 38629684

Name PTP1B_A22_A07_r0_4-QUICO_ATM_OpenFF23_NAGL_PTP1B-3-6-RND3233_0
Workunit 31579115
Created 25 Apr 2026, 6:32:58 UTC
Sent 25 Apr 2026, 6:33:00 UTC
Report deadline 30 Apr 2026, 6:33:00 UTC
Received 25 Apr 2026, 10:19:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652202
Run time 1 hours 52 min 22 sec
CPU time 1 hours 52 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 85,040.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 586.85 MB
Peak swap size 12.94 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:29:01 (214248): wrapper (7.9.26016): starting
09:29:01 (214248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A07_0.pdb
QB_A22_A07_0.xml
QB_A22_A07.inpcrd
QB_A22_A07_input.yaml
QB_A22_A07.pdb
QB_A22_A07.prmtop
QB_A22_A07_sys.xml
run.bat
run.sh
09:29:02 (214248): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:29:02 (214248): 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
11:18:36 (214248): C:/Windows/system32/cmd.exe exited; CPU time 6742.546875
11:18:36 (214248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
606 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: 104071835 bytes.
Dumping objects ->
{3835658} normal block at 0x000001CF5DE1C530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835647} normal block at 0x000001CF5DDF7E40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835636} normal block at 0x000001CF5DDF82A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835625} normal block at 0x000001CF5DDF8460, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835614} normal block at 0x000001CF5DDF8230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835583} normal block at 0x000001CF5FB2A440, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835572} normal block at 0x000001CF5FB86770, 175 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) : {3835569} normal block at 0x000001CF5DDF07F0, 8 bytes long.
 Data: <  &#217;]&#207;   > 00 00 D9 5D CF 01 00 00 
{3834740} normal block at 0x000001CF5FB86590, 175 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001CF5DDF0B60, 8 bytes long.
 Data: <&#224;&#162;&#183;_&#207;   > E0 A2 B7 5F CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CF5DDE5190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CF5DDE0F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001CF5DDF9500, 16 bytes long.
 Data: <8 &#223;]&#207;           > 38 99 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CF5DDF9190, 16 bytes long.
 Data: <  &#223;]&#207;           > 10 99 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CF5DDF5040, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CF5DDF9140, 16 bytes long.
 Data: <&#232; &#223;]&#207;           > E8 98 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CF5DDF8E20, 16 bytes long.
 Data: <&#192; &#223;]&#207;           > C0 98 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CF5DDF90F0, 16 bytes long.
 Data: <  &#223;]&#207;           > 98 98 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CF5DDF8650, 16 bytes long.
 Data: <p &#223;]&#207;           > 70 98 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF5DDF8310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001CF5DDF8A10, 16 bytes long.
 Data: <&#232;A&#223;]&#207;           > E8 41 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF5DDF51C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001CF5DDF8D80, 16 bytes long.
 Data: <&#192;A&#223;]&#207;           > C0 41 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CF5DDF9050, 16 bytes long.
 Data: < A&#223;]&#207;           > 98 41 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CF5DDF87E0, 16 bytes long.
 Data: <pA&#223;]&#207;           > 70 41 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF5DDF8FB0, 16 bytes long.
 Data: <HA&#223;]&#207;           > 48 41 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF5DDF8F60, 16 bytes long.
 Data: < A&#223;]&#207;           > 20 41 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF5DDF9000, 16 bytes long.
 Data: <&#248;@&#223;]&#207;           > F8 40 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF5DDF4920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001CF5DDF86F0, 16 bytes long.
 Data: <&#208;@&#223;]&#207;           > D0 40 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF5DDF40D0, 320 bytes long.
 Data: <&#240;&#134;&#223;]&#207;    I&#223;]&#207;   > F0 86 DF 5D CF 01 00 00 20 49 DF 5D CF 01 00 00 
{277} normal block at 0x000001CF5DDF94B0, 16 bytes long.
 Data: <P &#223;]&#207;           > 50 98 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF5DDF8D30, 16 bytes long.
 Data: <( &#223;]&#207;           > 28 98 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CF5DDF43E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001CF5DDF89C0, 16 bytes long.
 Data: <  &#223;]&#207;           > 00 98 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF5DDF4D40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001CF5DDF8DD0, 16 bytes long.
 Data: <H&#151;&#223;]&#207;           > 48 97 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF5DDF8CE0, 16 bytes long.
 Data: < &#151;&#223;]&#207;           > 20 97 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CF5DDF86A0, 16 bytes long.
 Data: <&#248;&#150;&#223;]&#207;           > F8 96 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF5DDF9370, 16 bytes long.
 Data: <&#208;&#150;&#223;]&#207;           > D0 96 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF5DDF8970, 16 bytes long.
 Data: <&#168;&#150;&#223;]&#207;           > A8 96 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF5DDF8BA0, 16 bytes long.
 Data: < &#150;&#223;]&#207;           > 80 96 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF5DDF8C90, 16 bytes long.
 Data: <@&#133;&#223;]&#207;           > 40 85 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CF5DDF8540, 40 bytes long.
 Data: < &#140;&#223;]&#207;   @&#164;&#178;_&#207;   > 90 8C DF 5D CF 01 00 00 40 A4 B2 5F CF 01 00 00 
{263} normal block at 0x000001CF5DDF9320, 16 bytes long.
 Data: <`&#150;&#223;]&#207;           > 60 96 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF5DDF8F10, 16 bytes long.
 Data: <8&#150;&#223;]&#207;           > 38 96 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CF5DDF45C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001CF5DDF93C0, 16 bytes long.
 Data: < &#150;&#223;]&#207;           > 10 96 DF 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF5DDF9610, 992 bytes long.
 Data: <&#192;&#147;&#223;]&#207;   &#192;E&#223;]&#207;   > C0 93 DF 5D CF 01 00 00 C0 45 DF 5D CF 01 00 00 
{95} normal block at 0x000001CF5DDF4FE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001CF5DDF1150, 16 bytes long.
 Data: <&#192;+&#222;]&#207;           > C0 2B DE 5D CF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CF5DDE2BC0, 40 bytes long.
 Data: <P &#223;]&#207;   &#224;O&#223;]&#207;   > 50 11 DF 5D CF 01 00 00 E0 4F DF 5D CF 01 00 00 
{72} normal block at 0x000001CF5DDF0610, 16 bytes long.
 Data: < &#234;&#211;&#190;&#246;           > 80 EA D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CF5DDF11F0, 16 bytes long.
 Data: <@&#233;&#211;&#190;&#246;           > 40 E9 D3 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CF5DDF05C0, 16 bytes long.
 Data: <&#248;W&#208;&#190;&#246;           > F8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CF5DDF1100, 16 bytes long.
 Data: <&#216;W&#208;&#190;&#246;           > D8 57 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CF5DDF0750, 16 bytes long.
 Data: <P &#208;&#190;&#246;           > 50 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CF5DDF0B10, 16 bytes long.
 Data: <0 &#208;&#190;&#246;           > 30 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CF5DDF0930, 16 bytes long.
 Data: <&#224; &#208;&#190;&#246;           > E0 02 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF5DDF0C50, 16 bytes long.
 Data: <  &#208;&#190;&#246;           > 10 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF5DDF0890, 16 bytes long.
 Data: <p &#208;&#190;&#246;           > 70 04 D0 BE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF5DDF1060, 16 bytes long.
 Data: < &#192;&#206;&#190;&#246;           > 18 C0 CE BE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra