Task 38605518

Name p38_A13_A31_r0_4-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND9669_0
Workunit 31559391
Created 13 Apr 2026, 20:04:59 UTC
Sent 13 Apr 2026, 20:05:01 UTC
Report deadline 18 Apr 2026, 20:05:01 UTC
Received 15 Apr 2026, 13:13:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651947
Run time 21 hours 18 min 10 sec
CPU time 20 hours 6 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,240.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 607.31 MB
Peak swap size 6.66 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:57:18 (11492): wrapper (7.9.26016): starting
11:57:18 (11492): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
11:57:25 (11492): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:57:25 (11492): 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\9\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\9\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
09:12:29 (11492): C:/Windows/system32/cmd.exe exited; CPU time 72418.500000
09:12:29 (11492): 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: 947864445 bytes.
Dumping objects ->
{3835203} normal block at 0x000002416FEEDD80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835192} normal block at 0x000002416FEEE250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000002416FEEE3A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835170} normal block at 0x000002416FEED680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835159} normal block at 0x000002416FE0BA80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835128} normal block at 0x00000241719DC2F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835117} normal block at 0x0000024171A3D590, 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) : {3835114} normal block at 0x000002416FE0EDE0, 8 bytes long.
 Data: <  &#222;oA   > 00 00 DE 6F 41 02 00 00 
{3834517} normal block at 0x0000024171A3D430, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833939} normal block at 0x000002416FE0F3D0, 8 bytes long.
 Data: <p&#164;&#223;oA   > 70 A4 DF 6F 41 02 00 00 
..\zip\boinc_zip.cpp(122) : {301} normal block at 0x000002416FE10D80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002416FDF5AA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{285} normal block at 0x000002416FE06F70, 16 bytes long.
 Data: <h"&#225;oA           > 68 22 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002416FE06D90, 16 bytes long.
 Data: <@"&#225;oA           > 40 22 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002416FE0D120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{282} normal block at 0x000002416FE06C50, 16 bytes long.
 Data: < "&#225;oA           > 18 22 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002416FE06BB0, 16 bytes long.
 Data: <&#240;!&#225;oA           > F0 21 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002416FE07060, 16 bytes long.
 Data: <&#200;!&#225;oA           > C8 21 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002416FE06B60, 16 bytes long.
 Data: <&#160;!&#225;oA           > A0 21 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002416FE0BC40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{277} normal block at 0x000002416FE06AC0, 16 bytes long.
 Data: <8Z&#223;oA           > 38 5A DF 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002416FE0CF40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{275} normal block at 0x000002416FE06A20, 16 bytes long.
 Data: < Z&#223;oA           > 10 5A DF 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002416FE068E0, 16 bytes long.
 Data: <&#232;Y&#223;oA           > E8 59 DF 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002416FE075B0, 16 bytes long.
 Data: <&#192;Y&#223;oA           > C0 59 DF 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002416FE06ED0, 16 bytes long.
 Data: < Y&#223;oA           > 98 59 DF 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002416FE0F330, 16 bytes long.
 Data: <pY&#223;oA           > 70 59 DF 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002416FE0F240, 16 bytes long.
 Data: <HY&#223;oA           > 48 59 DF 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002416FE0CAC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{267} normal block at 0x000002416FE0F1F0, 16 bytes long.
 Data: < Y&#223;oA           > 20 59 DF 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002416FDF5920, 320 bytes long.
 Data: <&#240;&#241;&#224;oA   &#192;&#202;&#224;oA   > F0 F1 E0 6F 41 02 00 00 C0 CA E0 6F 41 02 00 00 
{265} normal block at 0x000002416FE0F150, 16 bytes long.
 Data: < !&#225;oA           > 80 21 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002416FE0F060, 16 bytes long.
 Data: <X!&#225;oA           > 58 21 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002416FE0D0C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{262} normal block at 0x000002416FE0F100, 16 bytes long.
 Data: <0!&#225;oA           > 30 21 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002416FE0D420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{260} normal block at 0x000002416FE0EF70, 16 bytes long.
 Data: <x &#225;oA           > 78 20 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002416FE0EF20, 16 bytes long.
 Data: <P &#225;oA           > 50 20 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002416FE0F2E0, 16 bytes long.
 Data: <( &#225;oA           > 28 20 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002416FE0F290, 16 bytes long.
 Data: <  &#225;oA           > 00 20 E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002416FE0F0B0, 16 bytes long.
 Data: <&#216; &#225;oA           > D8 1F E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002416FE0EED0, 16 bytes long.
 Data: <&#176; &#225;oA           > B0 1F E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002416FE0EE30, 16 bytes long.
 Data: <&#176;&#188;&#224;oA           > B0 BC E0 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002416FE0BCB0, 40 bytes long.
 Data: <0&#238;&#224;oA   &#240;&#194; qA   > 30 EE E0 6F 41 02 00 00 F0 C2 9D 71 41 02 00 00 
{251} normal block at 0x000002416FE0ECF0, 16 bytes long.
 Data: <  &#225;oA           > 90 1F E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000002416FE0F380, 16 bytes long.
 Data: <h &#225;oA           > 68 1F E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002416FE0CCA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{248} normal block at 0x000002416FE0F010, 16 bytes long.
 Data: <@ &#225;oA           > 40 1F E1 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{247} normal block at 0x000002416FE11F40, 992 bytes long.
 Data: < &#240;&#224;oA   &#160;&#204;&#224;oA   > 10 F0 E0 6F 41 02 00 00 A0 CC E0 6F 41 02 00 00 
{83} normal block at 0x000002416FE0D060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{82} normal block at 0x000002416FE06980, 16 bytes long.
 Data: <`&#187;&#224;oA           > 60 BB E0 6F 41 02 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000002416FE0BB60, 40 bytes long.
 Data: < i&#224;oA   `&#208;&#224;oA   > 80 69 E0 6F 41 02 00 00 60 D0 E0 6F 41 02 00 00 
{60} normal block at 0x000002416FE06F20, 16 bytes long.
 Data: < &#234;&#214;&#150;&#247;           > 80 EA D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002416FE07380, 16 bytes long.
 Data: <@&#233;&#214;&#150;&#247;           > 40 E9 D6 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002416FE071A0, 16 bytes long.
 Data: <&#248;W&#211;&#150;&#247;           > F8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002416FE07290, 16 bytes long.
 Data: <&#216;W&#211;&#150;&#247;           > D8 57 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002416FE07010, 16 bytes long.
 Data: <P &#211;&#150;&#247;           > 50 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002416FE07240, 16 bytes long.
 Data: <0 &#211;&#150;&#247;           > 30 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000002416FE06A70, 16 bytes long.
 Data: <&#224; &#211;&#150;&#247;           > E0 02 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000002416FE072E0, 16 bytes long.
 Data: <  &#211;&#150;&#247;           > 10 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000002416FE06CA0, 16 bytes long.
 Data: <p &#211;&#150;&#247;           > 70 04 D3 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
{51} normal block at 0x000002416FE069D0, 16 bytes long.
 Data: < &#192;&#209;&#150;&#247;           > 18 C0 D1 96 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra