Task 38602065

Name PTP1B_A01_A23_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-3-6-RND6003_0
Workunit 31556532
Created 9 Apr 2026, 20:53:45 UTC
Sent 9 Apr 2026, 20:53:51 UTC
Report deadline 14 Apr 2026, 20:53:51 UTC
Received 10 Apr 2026, 5:47:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651345
Run time 5 hours 22 min 26 sec
CPU time 5 hours 22 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,135.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 573.61 MB
Peak swap size 12.81 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:14:32 (9456): wrapper (7.9.26016): starting
19:14:32 (9456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A23_0.pdb
QB_A01_A23_0.xml
QB_A01_A23.inpcrd
QB_A01_A23_input.yaml
QB_A01_A23.pdb
QB_A01_A23.prmtop
QB_A01_A23_sys.xml
run.bat
run.sh
19:14:33 (9456): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:14:33 (9456): 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
00:30:20 (9456): C:/Windows/system32/cmd.exe exited; CPU time 19346.343750
00:30:20 (9456): 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: 235515855 bytes.
Dumping objects ->
{3835564} normal block at 0x0000019DD5FC5DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000019DD5FC62B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x0000019DD5FC61D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835531} normal block at 0x0000019DD5FC6160, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835520} normal block at 0x0000019DD5FC6240, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835489} normal block at 0x0000019DD7C88040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835478} normal block at 0x0000019DD5FB0E40, 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) : {3835475} normal block at 0x0000019DD5FBD740, 8 bytes long.
 Data: <  ;&#214;    > 00 00 3B D6 9D 01 00 00 
{3834699} normal block at 0x0000019DD5FAD6D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x0000019DD5FBD240, 8 bytes long.
 Data: <p(&#206;&#215;    > 70 28 CE D7 9D 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000019DD5FB1940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019DD5FAE690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000019DD5FC4EE0, 16 bytes long.
 Data: <&#216;Z&#252;&#213;            > D8 5A FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019DD5FC4940, 16 bytes long.
 Data: <&#176;Z&#252;&#213;            > B0 5A FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019DD5FC0D10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000019DD5FC4F80, 16 bytes long.
 Data: < Z&#252;&#213;            > 88 5A FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019DD5FC5340, 16 bytes long.
 Data: <`Z&#252;&#213;            > 60 5A FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019DD5FC4E90, 16 bytes long.
 Data: <8Z&#252;&#213;            > 38 5A FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000019DD5FC52F0, 16 bytes long.
 Data: < Z&#252;&#213;            > 10 5A FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019DD5FC5F30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000019DD5FC4E40, 16 bytes long.
 Data: <&#184;&#254;&#251;&#213;            > B8 FE FB D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019DD5FC0950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000019DD5FC4BC0, 16 bytes long.
 Data: < &#254;&#251;&#213;            > 90 FE FB D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019DD5FC4DF0, 16 bytes long.
 Data: <h&#254;&#251;&#213;            > 68 FE FB D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019DD5FC4AD0, 16 bytes long.
 Data: <@&#254;&#251;&#213;            > 40 FE FB D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019DD5FC48A0, 16 bytes long.
 Data: < &#254;&#251;&#213;            > 18 FE FB D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019DD5FC4DA0, 16 bytes long.
 Data: <&#240;&#253;&#251;&#213;            > F0 FD FB D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019DD5FC4850, 16 bytes long.
 Data: <&#200;&#253;&#251;&#213;            > C8 FD FB D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019DD5FC08F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000019DD5FC4C10, 16 bytes long.
 Data: <&#160;&#253;&#251;&#213;            > A0 FD FB D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019DD5FBFDA0, 320 bytes long.
 Data: < L&#252;&#213;    &#240; &#252;&#213;    > 10 4C FC D5 9D 01 00 00 F0 08 FC D5 9D 01 00 00 
{271} normal block at 0x0000019DD5FC4990, 16 bytes long.
 Data: <&#240;Y&#252;&#213;            > F0 59 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000019DD5FC4760, 16 bytes long.
 Data: <&#200;Y&#252;&#213;            > C8 59 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019DD5FC0890, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000019DD5FC4800, 16 bytes long.
 Data: <&#160;Y&#252;&#213;            > A0 59 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019DD5FC00B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000019DD5FC52A0, 16 bytes long.
 Data: <&#232;X&#252;&#213;            > E8 58 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019DD5FC45D0, 16 bytes long.
 Data: <&#192;X&#252;&#213;            > C0 58 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019DD5FC43F0, 16 bytes long.
 Data: < X&#252;&#213;            > 98 58 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019DD5FC4710, 16 bytes long.
 Data: <pX&#252;&#213;            > 70 58 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019DD5FC4B20, 16 bytes long.
 Data: <HX&#252;&#213;            > 48 58 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019DD5FC4FD0, 16 bytes long.
 Data: < X&#252;&#213;            > 20 58 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019DD5FC44E0, 16 bytes long.
 Data: <&#208;&#173;&#250;&#213;            > D0 AD FA D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019DD5FAADD0, 40 bytes long.
 Data: <&#224;D&#252;&#213;    @ &#200;&#215;    > E0 44 FC D5 9D 01 00 00 40 80 C8 D7 9D 01 00 00 
{257} normal block at 0x0000019DD5FC5250, 16 bytes long.
 Data: < X&#252;&#213;            > 00 58 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019DD5FC4D00, 16 bytes long.
 Data: <&#216;W&#252;&#213;            > D8 57 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019DD5FC09B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000019DD5FC51B0, 16 bytes long.
 Data: <&#176;W&#252;&#213;            > B0 57 FC D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019DD5FC57B0, 992 bytes long.
 Data: <&#176;Q&#252;&#213;    &#176;	&#252;&#213;    > B0 51 FC D5 9D 01 00 00 B0 09 FC D5 9D 01 00 00 
{89} normal block at 0x0000019DD5FC0710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000019DD5FBD060, 16 bytes long.
 Data: <&#160;&#185;&#250;&#213;            > A0 B9 FA D5 9D 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000019DD5FAB9A0, 40 bytes long.
 Data: <`&#208;&#251;&#213;      &#252;&#213;    > 60 D0 FB D5 9D 01 00 00 10 07 FC D5 9D 01 00 00 
{66} normal block at 0x0000019DD5FBD970, 16 bytes long.
 Data: < &#234;&#155;&#196;&#246;           > 80 EA 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019DD5FBD100, 16 bytes long.
 Data: <@&#233;&#155;&#196;&#246;           > 40 E9 9B C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019DD5FBD290, 16 bytes long.
 Data: <&#248;W &#196;&#246;           > F8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019DD5FBD0B0, 16 bytes long.
 Data: <&#216;W &#196;&#246;           > D8 57 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019DD5FBD010, 16 bytes long.
 Data: <P  &#196;&#246;           > 50 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019DD5FBCC00, 16 bytes long.
 Data: <0  &#196;&#246;           > 30 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019DD5FBD2E0, 16 bytes long.
 Data: <&#224;  &#196;&#246;           > E0 02 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019DD5FBD3D0, 16 bytes long.
 Data: <   &#196;&#246;           > 10 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019DD5FBCDE0, 16 bytes long.
 Data: <p  &#196;&#246;           > 70 04 98 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019DD5FBD600, 16 bytes long.
 Data: < &#192;&#150;&#196;&#246;           > 18 C0 96 C4 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra