Task 38599072

Name BACE_A05_A36_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-2-6-RND1242_1
Workunit 31554055
Created 8 Apr 2026, 14:46:43 UTC
Sent 8 Apr 2026, 14:46:51 UTC
Report deadline 13 Apr 2026, 14:46:51 UTC
Received 8 Apr 2026, 17:19:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627569
Run time 2 hours 27 min 46 sec
CPU time 2 hours 20 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.53 MB
Peak swap size 13.08 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:51:20 (30656): wrapper (7.9.26016): starting
02:51:20 (30656): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A36_0.pdb
QB_A05_A36_0.xml
QB_A05_A36.inpcrd
QB_A05_A36_input.yaml
QB_A05_A36.pdb
QB_A05_A36.prmtop
QB_A05_A36_sys.xml
run.bat
run.sh
02:51:21 (30656): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:51:21 (30656): 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 'D:\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 'D:\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
05:18:17 (30656): C:/Windows/system32/cmd.exe exited; CPU time 8457.234375
05:18:17 (30656): called boinc_finish(0)
0 bytes in 0 Free Blocks.
686 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: 146324363 bytes.
Dumping objects ->
{3835311} normal block at 0x00000228C1EC1250, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x00000228C1EC0CA0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x00000228C1EC0AE0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835278} normal block at 0x00000228C1EC0A70, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x00000228C1EC0ED0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835236} normal block at 0x00000228C1FBCDC0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000228C204DDC0, 215 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) : {3835222} normal block at 0x00000228C01CF0F0, 8 bytes long.
 Data: <   &#192;(   > 00 00 18 C0 28 02 00 00 
{3834594} normal block at 0x00000228C029EEE0, 215 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 0x00000228C01CF9B0, 8 bytes long.
 Data: <&#176;&#252; &#194;(   > B0 FC 00 C2 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000228C01BDC50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000228C01B8D60, 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 0x00000228C01CF820, 16 bytes long.
 Data: < &#155; &#192;(           > 18 9B 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000228C01CF7D0, 16 bytes long.
 Data: <&#240;&#154; &#192;(           > F0 9A 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000228C01CAFF0, 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 0x00000228C01CF730, 16 bytes long.
 Data: <&#200;&#154; &#192;(           > C8 9A 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000228C01CF6E0, 16 bytes long.
 Data: <&#160;&#154; &#192;(           > A0 9A 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000228C01CF460, 16 bytes long.
 Data: <x&#154; &#192;(           > 78 9A 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000228C01CF640, 16 bytes long.
 Data: <P&#154; &#192;(           > 50 9A 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000228C01CA8C0, 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 0x00000228C01CF0A0, 16 bytes long.
 Data: <H&#164; &#192;(           > 48 A4 1B C0 28 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000228C01CB6B0, 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 0x00000228C01CFD20, 16 bytes long.
 Data: < &#164; &#192;(           > 20 A4 1B C0 28 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000228C01CF5F0, 16 bytes long.
 Data: <&#248;&#163; &#192;(           > F8 A3 1B C0 28 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000228C01CF280, 16 bytes long.
 Data: <&#208;&#163; &#192;(           > D0 A3 1B C0 28 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000228C01CF050, 16 bytes long.
 Data: <&#168;&#163; &#192;(           > A8 A3 1B C0 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000228C01CF780, 16 bytes long.
 Data: < &#163; &#192;(           > 80 A3 1B C0 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000228C01CF000, 16 bytes long.
 Data: <X&#163; &#192;(           > 58 A3 1B C0 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000228C01CB110, 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 0x00000228C01CFBE0, 16 bytes long.
 Data: <0&#163; &#192;(           > 30 A3 1B C0 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000228C01BA330, 320 bytes long.
 Data: <&#224;&#251; &#192;(    &#177; &#192;(   > E0 FB 1C C0 28 02 00 00 10 B1 1C C0 28 02 00 00 
{277} normal block at 0x00000228C01CFAA0, 16 bytes long.
 Data: <0&#154; &#192;(           > 30 9A 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000228C01CF3C0, 16 bytes long.
 Data: < &#154; &#192;(           > 08 9A 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000228C01CBA10, 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 0x00000228C01CF960, 16 bytes long.
 Data: <&#224;  &#192;(           > E0 99 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000228C01CB5F0, 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 0x00000228C01CF690, 16 bytes long.
 Data: <(  &#192;(           > 28 99 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000228C01CF550, 16 bytes long.
 Data: <   &#192;(           > 00 99 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000228C01CF1E0, 16 bytes long.
 Data: <&#216;  &#192;(           > D8 98 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000228C01CF320, 16 bytes long.
 Data: <&#176;  &#192;(           > B0 98 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000228C01CF190, 16 bytes long.
 Data: <   &#192;(           > 88 98 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000228C01CFB90, 16 bytes long.
 Data: <`  &#192;(           > 60 98 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000228C01CF4B0, 16 bytes long.
 Data: <@&#165; &#192;(           > 40 A5 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000228C01CA540, 40 bytes long.
 Data: <&#176;&#244; &#192;(   &#192;&#205;&#251;&#193;(   > B0 F4 1C C0 28 02 00 00 C0 CD FB C1 28 02 00 00 
{263} normal block at 0x00000228C01CEE70, 16 bytes long.
 Data: <@  &#192;(           > 40 98 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000228C01CF140, 16 bytes long.
 Data: <   &#192;(           > 18 98 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000228C01CAF90, 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 0x00000228C01CF5A0, 16 bytes long.
 Data: <&#240;&#151; &#192;(           > F0 97 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000228C01C97F0, 992 bytes long.
 Data: <&#160;&#245; &#192;(    &#175; &#192;(   > A0 F5 1C C0 28 02 00 00 90 AF 1C C0 28 02 00 00 
{95} normal block at 0x00000228C01CBB30, 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 0x00000228C01BC260, 16 bytes long.
 Data: <@&#172; &#192;(           > 40 AC 1C C0 28 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000228C01CAC40, 40 bytes long.
 Data: <`&#194; &#192;(   0&#187; &#192;(   > 60 C2 1B C0 28 02 00 00 30 BB 1C C0 28 02 00 00 
{72} normal block at 0x00000228C01BC710, 16 bytes long.
 Data: < &#234; D&#247;           > 80 EA 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000228C01BC210, 16 bytes long.
 Data: <@&#233; D&#247;           > 40 E9 03 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000228C01BC080, 16 bytes long.
 Data: <&#248;W D&#247;           > F8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000228C01BC1C0, 16 bytes long.
 Data: <&#216;W D&#247;           > D8 57 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000228C01BC3A0, 16 bytes long.
 Data: <P  D&#247;           > 50 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000228C01BC120, 16 bytes long.
 Data: <0  D&#247;           > 30 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000228C01BC2B0, 16 bytes long.
 Data: <&#224;  D&#247;           > E0 02 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000228C01BC4E0, 16 bytes long.
 Data: <   D&#247;           > 10 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000228C01BBC20, 16 bytes long.
 Data: <p  D&#247;           > 70 04 00 44 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000228C01BBA40, 16 bytes long.
 Data: < &#192;&#254;C&#247;           > 18 C0 FE 43 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra