Task 38604718

Name BACE_A05_A36_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND3230_1
Workunit 31558365
Created 12 Apr 2026, 18:36:19 UTC
Sent 12 Apr 2026, 18:36:22 UTC
Report deadline 17 Apr 2026, 18:36:22 UTC
Received 12 Apr 2026, 23:20:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619721
Run time 2 hours 55 min 52 sec
CPU time 2 hours 55 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 646.29 MB
Peak swap size 12.94 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:14:49 (52084): wrapper (7.9.26016): starting
22:14:49 (52084): 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
22:14:50 (52084): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:14:50 (52084): 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:\Boinc\005\slots\4\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:\Boinc\005\slots\4\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
01:17:22 (52084): C:/Windows/system32/cmd.exe exited; CPU time 10552.062500
01:17:22 (52084): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 385604513 bytes.
Dumping objects ->
{3835557} normal block at 0x000001FFF6604830, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835546} normal block at 0x000001FFF83906E0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835535} normal block at 0x000001FFF83915E0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835524} normal block at 0x000001FFF8390DA0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835513} normal block at 0x000001FFF8391A60, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835482} normal block at 0x000001FFF6604C90, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835471} normal block at 0x000001FFF666A1F0, 140 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) : {3835468} normal block at 0x000001FFF65FD2F0, 8 bytes long.
 Data: <  V&#246;&#255;   > 00 00 56 F6 FF 01 00 00 
{3834691} normal block at 0x000001FFF6669350, 140 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 0x000001FFF65FDCF0, 8 bytes long.
 Data: <0&#215;^&#246;&#255;   > 30 D7 5E F6 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FFF65F1520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FFF65F1F70, 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 0x000001FFF6606050, 16 bytes long.
 Data: <&#184;f`&#246;&#255;           > B8 66 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FFF6605E20, 16 bytes long.
 Data: < f`&#246;&#255;           > 90 66 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FFF6600CC0, 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 0x000001FFF6605A10, 16 bytes long.
 Data: <hf`&#246;&#255;           > 68 66 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FFF6605830, 16 bytes long.
 Data: <@f`&#246;&#255;           > 40 66 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FFF6605BF0, 16 bytes long.
 Data: < f`&#246;&#255;           > 18 66 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FFF6605DD0, 16 bytes long.
 Data: <&#240;e`&#246;&#255;           > F0 65 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FFF6604DE0, 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 0x000001FFF6605A60, 16 bytes long.
 Data: <h _&#246;&#255;           > 68 07 5F F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FFF66008A0, 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 0x000001FFF6605D80, 16 bytes long.
 Data: <@ _&#246;&#255;           > 40 07 5F F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FFF66056F0, 16 bytes long.
 Data: <  _&#246;&#255;           > 18 07 5F F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FFF66061E0, 16 bytes long.
 Data: <&#240; _&#246;&#255;           > F0 06 5F F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FFF6605B50, 16 bytes long.
 Data: <&#200; _&#246;&#255;           > C8 06 5F F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FFF66054C0, 16 bytes long.
 Data: <&#160; _&#246;&#255;           > A0 06 5F F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FFF6606000, 16 bytes long.
 Data: <x _&#246;&#255;           > 78 06 5F F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FFF66011A0, 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 0x000001FFF66062D0, 16 bytes long.
 Data: <P _&#246;&#255;           > 50 06 5F F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FFF65F0650, 320 bytes long.
 Data: <&#208;b`&#246;&#255;   &#160; `&#246;&#255;   > D0 62 60 F6 FF 01 00 00 A0 11 60 F6 FF 01 00 00 
{277} normal block at 0x000001FFF6605470, 16 bytes long.
 Data: <&#208;e`&#246;&#255;           > D0 65 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FFF6605740, 16 bytes long.
 Data: <&#168;e`&#246;&#255;           > A8 65 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FFF66010E0, 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 0x000001FFF6605BA0, 16 bytes long.
 Data: < e`&#246;&#255;           > 80 65 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FFF6601080, 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 0x000001FFF66053D0, 16 bytes long.
 Data: <&#200;d`&#246;&#255;           > C8 64 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FFF6605C90, 16 bytes long.
 Data: <&#160;d`&#246;&#255;           > A0 64 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FFF6605B00, 16 bytes long.
 Data: <xd`&#246;&#255;           > 78 64 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FFF66056A0, 16 bytes long.
 Data: <Pd`&#246;&#255;           > 50 64 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FFF6605880, 16 bytes long.
 Data: <(d`&#246;&#255;           > 28 64 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FFF6605D30, 16 bytes long.
 Data: < d`&#246;&#255;           > 00 64 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FFF6605FB0, 16 bytes long.
 Data: <&#208;J`&#246;&#255;           > D0 4A 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FFF6604AD0, 40 bytes long.
 Data: <&#176;_`&#246;&#255;    L`&#246;&#255;   > B0 5F 60 F6 FF 01 00 00 90 4C 60 F6 FF 01 00 00 
{263} normal block at 0x000001FFF6606280, 16 bytes long.
 Data: <&#224;c`&#246;&#255;           > E0 63 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FFF6605C40, 16 bytes long.
 Data: <&#184;c`&#246;&#255;           > B8 63 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FFF66009C0, 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 0x000001FFF66055B0, 16 bytes long.
 Data: < c`&#246;&#255;           > 90 63 60 F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FFF6606390, 992 bytes long.
 Data: <&#176;U`&#246;&#255;   &#192;	`&#246;&#255;   > B0 55 60 F6 FF 01 00 00 C0 09 60 F6 FF 01 00 00 
{95} normal block at 0x000001FFF6601680, 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 0x000001FFF65FD840, 16 bytes long.
 Data: <&#160;&#198;^&#246;&#255;           > A0 C6 5E F6 FF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FFF65EC6A0, 40 bytes long.
 Data: <@&#216;_&#246;&#255;     `&#246;&#255;   > 40 D8 5F F6 FF 01 00 00 80 16 60 F6 FF 01 00 00 
{72} normal block at 0x000001FFF65FD8E0, 16 bytes long.
 Data: < &#234;&#173;&#202;&#246;           > 80 EA AD CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FFF65FD480, 16 bytes long.
 Data: <@&#233;&#173;&#202;&#246;           > 40 E9 AD CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FFF65FDC50, 16 bytes long.
 Data: <&#248;W&#170;&#202;&#246;           > F8 57 AA CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FFF65FD6B0, 16 bytes long.
 Data: <&#216;W&#170;&#202;&#246;           > D8 57 AA CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FFF65FDE80, 16 bytes long.
 Data: <P &#170;&#202;&#246;           > 50 04 AA CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FFF65FD7F0, 16 bytes long.
 Data: <0 &#170;&#202;&#246;           > 30 04 AA CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FFF65FD250, 16 bytes long.
 Data: <&#224; &#170;&#202;&#246;           > E0 02 AA CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FFF65FD160, 16 bytes long.
 Data: <  &#170;&#202;&#246;           > 10 04 AA CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FFF65FD930, 16 bytes long.
 Data: <p &#170;&#202;&#246;           > 70 04 AA CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FFF65FDD90, 16 bytes long.
 Data: < &#192;&#168;&#202;&#246;           > 18 C0 A8 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra