Task 38598370

Name PTP1B_A12_A03_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-0-6-RND5887_3
Workunit 31553570
Created 8 Apr 2026, 9:35:49 UTC
Sent 8 Apr 2026, 9:41:14 UTC
Report deadline 13 Apr 2026, 9:41:14 UTC
Received 8 Apr 2026, 20:39:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 5 hours 17 min 56 sec
CPU time 5 hours 17 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 575.19 MB
Peak swap size 12.82 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:21:43 (11344): wrapper (7.9.26016): starting
10:21:43 (11344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
10:21:44 (11344): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:21:44 (11344): 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
15:34:01 (11344): C:/Windows/system32/cmd.exe exited; CPU time 19076.156250
15:34:01 (11344): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 227986337 bytes.
Dumping objects ->
{3835566} normal block at 0x00000233E94D5740, 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 0x00000233E94D57B0, 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 0x00000233E94D54A0, 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 0x00000233E94D5270, 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 0x00000233E94D5660, 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 0x00000233EB1E5330, 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 0x00000233E95AED40, 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 0x00000233E94CE130, 8 bytes long.
 Data: <  &#138;&#233;3   > 00 00 8A E9 33 02 00 00 
{3834701} normal block at 0x00000233E95AEC10, 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 0x00000233E94CDB90, 8 bytes long.
 Data: < &#231;Z&#233;3   > 90 E7 5A E9 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000233E94C0A50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000233E94C1CD0, 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 0x00000233E94D6810, 16 bytes long.
 Data: <h M&#233;3           > 68 0B 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000233E94D6180, 16 bytes long.
 Data: <@ M&#233;3           > 40 0B 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000233E94D1FC0, 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 0x00000233E94D6950, 16 bytes long.
 Data: <  M&#233;3           > 18 0B 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000233E94D6860, 16 bytes long.
 Data: <&#240; M&#233;3           > F0 0A 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000233E94D6400, 16 bytes long.
 Data: <&#200; M&#233;3           > C8 0A 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000233E94D64F0, 16 bytes long.
 Data: <&#160; M&#233;3           > A0 0A 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000233E94BEBF0, 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 0x00000233E94D65E0, 16 bytes long.
 Data: <8&#252;K&#233;3           > 38 FC 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000233E94D1B40, 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 0x00000233E94D5F50, 16 bytes long.
 Data: < &#252;K&#233;3           > 10 FC 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000233E94D6130, 16 bytes long.
 Data: <&#232;&#251;K&#233;3           > E8 FB 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000233E94D6E00, 16 bytes long.
 Data: <&#192;&#251;K&#233;3           > C0 FB 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000233E94D60E0, 16 bytes long.
 Data: < &#251;K&#233;3           > 98 FB 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000233E94D6900, 16 bytes long.
 Data: <p&#251;K&#233;3           > 70 FB 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000233E94D69A0, 16 bytes long.
 Data: <H&#251;K&#233;3           > 48 FB 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000233E94D16C0, 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 0x00000233E94D6D60, 16 bytes long.
 Data: < &#251;K&#233;3           > 20 FB 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000233E94BFB20, 320 bytes long.
 Data: <`mM&#233;3   &#192; M&#233;3   > 60 6D 4D E9 33 02 00 00 C0 16 4D E9 33 02 00 00 
{272} normal block at 0x00000233E94D6D10, 16 bytes long.
 Data: <  M&#233;3           > 80 0A 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000233E94D6CC0, 16 bytes long.
 Data: <X M&#233;3           > 58 0A 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000233E94D1A20, 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 0x00000233E94D6540, 16 bytes long.
 Data: <0 M&#233;3           > 30 0A 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000233E94D1480, 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 0x00000233E94D63B0, 16 bytes long.
 Data: <x	M&#233;3           > 78 09 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000233E94D6680, 16 bytes long.
 Data: <P	M&#233;3           > 50 09 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000233E94D61D0, 16 bytes long.
 Data: <(	M&#233;3           > 28 09 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000233E94D67C0, 16 bytes long.
 Data: < 	M&#233;3           > 00 09 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000233E94D6C70, 16 bytes long.
 Data: <&#216; M&#233;3           > D8 08 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000233E94D6AE0, 16 bytes long.
 Data: <&#176; M&#233;3           > B0 08 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000233E94D6360, 16 bytes long.
 Data: <`&#236;K&#233;3           > 60 EC 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000233E94BEC60, 40 bytes long.
 Data: <`cM&#233;3   0S &#235;3   > 60 63 4D E9 33 02 00 00 30 53 1E EB 33 02 00 00 
{258} normal block at 0x00000233E94D6A40, 16 bytes long.
 Data: <  M&#233;3           > 90 08 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000233E94D6590, 16 bytes long.
 Data: <h M&#233;3           > 68 08 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000233E94D1780, 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 0x00000233E94D6A90, 16 bytes long.
 Data: <@ M&#233;3           > 40 08 4D E9 33 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000233E94D0840, 992 bytes long.
 Data: < jM&#233;3     M&#233;3   > 90 6A 4D E9 33 02 00 00 80 17 4D E9 33 02 00 00 
{90} normal block at 0x00000233E94D1AE0, 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 0x00000233E94CE0E0, 16 bytes long.
 Data: < &#196;K&#233;3           > 20 C4 4B E9 33 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000233E94BC420, 40 bytes long.
 Data: <&#224;&#224;L&#233;3   &#224; M&#233;3   > E0 E0 4C E9 33 02 00 00 E0 1A 4D E9 33 02 00 00 
{67} normal block at 0x00000233E94CDE10, 16 bytes long.
 Data: < &#234;&#180;&#217;&#247;           > 80 EA B4 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000233E94CEAE0, 16 bytes long.
 Data: <@&#233;&#180;&#217;&#247;           > 40 E9 B4 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000233E94CDDC0, 16 bytes long.
 Data: <&#248;W&#177;&#217;&#247;           > F8 57 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000233E94CE540, 16 bytes long.
 Data: <&#216;W&#177;&#217;&#247;           > D8 57 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000233E94CE5E0, 16 bytes long.
 Data: <P &#177;&#217;&#247;           > 50 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000233E94CE090, 16 bytes long.
 Data: <0 &#177;&#217;&#247;           > 30 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000233E94CE9A0, 16 bytes long.
 Data: <&#224; &#177;&#217;&#247;           > E0 02 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000233E94CE8B0, 16 bytes long.
 Data: <  &#177;&#217;&#247;           > 10 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000233E94CE310, 16 bytes long.
 Data: <p &#177;&#217;&#247;           > 70 04 B1 D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000233E94CEA90, 16 bytes long.
 Data: < &#192;&#175;&#217;&#247;           > 18 C0 AF D9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra