Task 38605011

Name PTP1B_A10_A15_r0_1-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND8423_7
Workunit 31553544
Created 13 Apr 2026, 10:21:47 UTC
Sent 13 Apr 2026, 10:21:56 UTC
Report deadline 18 Apr 2026, 10:21:56 UTC
Received 13 Apr 2026, 20:23:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 6 hours 40 min 3 sec
CPU time 5 hours 58 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 547.10 MB
Peak swap size 12.74 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:27:34 (15436): wrapper (7.9.26016): starting
08:27:34 (15436): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A15_0.pdb
QB_A10_A15_0.xml
QB_A10_A15.inpcrd
QB_A10_A15_input.yaml
QB_A10_A15.pdb
QB_A10_A15.prmtop
QB_A10_A15_sys.xml
run.bat
run.sh
08:27:35 (15436): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:27:35 (15436): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:06:58 (15436): C:/Windows/system32/cmd.exe exited; CPU time 21506.343750
15:06:58 (15436): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 294624225 bytes.
Dumping objects ->
{3835566} normal block at 0x000001B053C23820, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001B053C23C10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001B053C23B30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001B053C23BA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001B053C23A50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001B0559055F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001B053C0D570, 235 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) : {3835477} normal block at 0x000001B053C1CFF0, 8 bytes long.
 Data: <  &#188;S&#176;   > 00 00 BC 53 B0 01 00 00 
{3834701} normal block at 0x000001B053C0D6A0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000001B053C1CE60, 8 bytes long.
 Data: < >&#194;S&#176;   > 90 3E C2 53 B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B053C11EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B053C0EAE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001B053C24E70, 16 bytes long.
 Data: <&#184;Z&#194;S&#176;           > B8 5A C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B053C25190, 16 bytes long.
 Data: < Z&#194;S&#176;           > 90 5A C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B053C20030, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001B053C25000, 16 bytes long.
 Data: <hZ&#194;S&#176;           > 68 5A C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B053C24830, 16 bytes long.
 Data: <@Z&#194;S&#176;           > 40 5A C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B053C24BF0, 16 bytes long.
 Data: < Z&#194;S&#176;           > 18 5A C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B053C24BA0, 16 bytes long.
 Data: <&#240;Y&#194;S&#176;           > F0 59 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B053C0FB30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001B053C246A0, 16 bytes long.
 Data: < &#255;&#192;S&#176;           > 08 FF C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B053C20630, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001B053C24470, 16 bytes long.
 Data: <&#224;&#254;&#192;S&#176;           > E0 FE C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B053C250A0, 16 bytes long.
 Data: <&#184;&#254;&#192;S&#176;           > B8 FE C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B053C24B50, 16 bytes long.
 Data: < &#254;&#192;S&#176;           > 90 FE C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B053C243D0, 16 bytes long.
 Data: <h&#254;&#192;S&#176;           > 68 FE C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B053C24420, 16 bytes long.
 Data: <@&#254;&#192;S&#176;           > 40 FE C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B053C24B00, 16 bytes long.
 Data: < &#254;&#192;S&#176;           > 18 FE C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B053C20E10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001B053C24650, 16 bytes long.
 Data: <&#240;&#253;&#192;S&#176;           > F0 FD C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B053C0FDF0, 320 bytes long.
 Data: <PF&#194;S&#176;     &#194;S&#176;   > 50 46 C2 53 B0 01 00 00 10 0E C2 53 B0 01 00 00 
{272} normal block at 0x000001B053C24600, 16 bytes long.
 Data: <&#208;Y&#194;S&#176;           > D0 59 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B053C24C40, 16 bytes long.
 Data: <&#168;Y&#194;S&#176;           > A8 59 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B053C20D50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001B053C24AB0, 16 bytes long.
 Data: < Y&#194;S&#176;           > 80 59 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B053C20E70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001B053C24970, 16 bytes long.
 Data: <&#200;X&#194;S&#176;           > C8 58 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B053C245B0, 16 bytes long.
 Data: <&#160;X&#194;S&#176;           > A0 58 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B053C24D30, 16 bytes long.
 Data: <xX&#194;S&#176;           > 78 58 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B053C24E20, 16 bytes long.
 Data: <PX&#194;S&#176;           > 50 58 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B053C24EC0, 16 bytes long.
 Data: <(X&#194;S&#176;           > 28 58 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B053C247E0, 16 bytes long.
 Data: < X&#194;S&#176;           > 00 58 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B053C24F10, 16 bytes long.
 Data: <&#160;&#251;&#192;S&#176;           > A0 FB C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B053C0FBA0, 40 bytes long.
 Data: < O&#194;S&#176;   &#240;U U&#176;   > 10 4F C2 53 B0 01 00 00 F0 55 90 55 B0 01 00 00 
{258} normal block at 0x000001B053C24A60, 16 bytes long.
 Data: <&#224;W&#194;S&#176;           > E0 57 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B053C24DD0, 16 bytes long.
 Data: <&#184;W&#194;S&#176;           > B8 57 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B053C200F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001B053C24560, 16 bytes long.
 Data: < W&#194;S&#176;           > 90 57 C2 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B053C25790, 992 bytes long.
 Data: <`E&#194;S&#176;   &#240; &#194;S&#176;   > 60 45 C2 53 B0 01 00 00 F0 00 C2 53 B0 01 00 00 
{90} normal block at 0x000001B053C20150, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001B053C1CEB0, 16 bytes long.
 Data: <&#176;&#195;&#192;S&#176;           > B0 C3 C0 53 B0 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B053C0C3B0, 40 bytes long.
 Data: <&#176;&#206;&#193;S&#176;   P &#194;S&#176;   > B0 CE C1 53 B0 01 00 00 50 01 C2 53 B0 01 00 00 
{67} normal block at 0x000001B053C1D630, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B053C1CF50, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B053C1CB90, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B053C1CD20, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B053C1DA40, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B053C1CCD0, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B053C1D5E0, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B053C1CB40, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B053C1D590, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B053C1D540, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra