Task 38602666

Name BACE_A32_A17_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND1210_0
Workunit 31557033
Created 10 Apr 2026, 5:10:09 UTC
Sent 10 Apr 2026, 5:10:12 UTC
Report deadline 15 Apr 2026, 5:10:12 UTC
Received 10 Apr 2026, 14:59:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 609799
Run time 3 hours 11 min 7 sec
CPU time 3 hours 11 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,428.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.54 MB
Peak swap size 9.86 GB
Peak disk usage 3.04 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:56:29 (11760): wrapper (7.9.26016): starting
13:56:29 (11760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
13:56:30 (11760): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:56:30 (11760): 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
16:59:10 (11760): C:/Windows/system32/cmd.exe exited; CPU time 11467.640625
16:59:10 (11760): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 162928109 bytes.
Dumping objects ->
{3835240} normal block at 0x0000016826591DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000016826592140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000168265452C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835207} normal block at 0x0000016826545250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x00000168265451E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835165} normal block at 0x00000168282E7E40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835154} normal block at 0x00000168265903F0, 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) : {3835151} normal block at 0x000001682653DE50, 8 bytes long.
 Data: <  &#159;&h   > 00 00 9F 26 68 01 00 00 
{3834550} normal block at 0x000001682658FF10, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000001682653E300, 8 bytes long.
 Data: < &#218;R&h   > 20 DA 52 26 68 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000016826530E10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000168265321D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000168265468D0, 16 bytes long.
 Data: < oT&h           > 88 6F 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016826546740, 16 bytes long.
 Data: <`oT&h           > 60 6F 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000016826540310, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000168265466F0, 16 bytes long.
 Data: <8oT&h           > 38 6F 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000168265466A0, 16 bytes long.
 Data: < oT&h           > 10 6F 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016826546060, 16 bytes long.
 Data: <&#232;nT&h           > E8 6E 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016826546010, 16 bytes long.
 Data: <&#192;nT&h           > C0 6E 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016826545720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000016826545F20, 16 bytes long.
 Data: <x&#245;R&h           > 78 F5 52 26 68 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000168265400D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000016826546600, 16 bytes long.
 Data: <P&#245;R&h           > 50 F5 52 26 68 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000016826545ED0, 16 bytes long.
 Data: <(&#245;R&h           > 28 F5 52 26 68 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016826546880, 16 bytes long.
 Data: < &#245;R&h           > 00 F5 52 26 68 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016826545E30, 16 bytes long.
 Data: <&#216;&#244;R&h           > D8 F4 52 26 68 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016826546BA0, 16 bytes long.
 Data: <&#176;&#244;R&h           > B0 F4 52 26 68 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016826546560, 16 bytes long.
 Data: < &#244;R&h           > 88 F4 52 26 68 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001682653FEF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000016826546470, 16 bytes long.
 Data: <`&#244;R&h           > 60 F4 52 26 68 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001682652F460, 320 bytes long.
 Data: <pdT&h   &#240;&#254;S&h   > 70 64 54 26 68 01 00 00 F0 FE 53 26 68 01 00 00 
{278} normal block at 0x0000016826546100, 16 bytes long.
 Data: <&#160;nT&h           > A0 6E 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016826545F70, 16 bytes long.
 Data: <xnT&h           > 78 6E 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001682653FD10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000016826545DE0, 16 bytes long.
 Data: <PnT&h           > 50 6E 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000168265402B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000016826546A60, 16 bytes long.
 Data: < mT&h           > 98 6D 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016826546420, 16 bytes long.
 Data: <pmT&h           > 70 6D 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016826545D90, 16 bytes long.
 Data: <HmT&h           > 48 6D 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016826546290, 16 bytes long.
 Data: < mT&h           > 20 6D 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000168265464C0, 16 bytes long.
 Data: <&#248;lT&h           > F8 6C 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016826546830, 16 bytes long.
 Data: <&#208;lT&h           > D0 6C 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016826545D40, 16 bytes long.
 Data: <pQT&h           > 70 51 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016826545170, 40 bytes long.
 Data: <@]T&h   @~.(h   > 40 5D 54 26 68 01 00 00 40 7E 2E 28 68 01 00 00 
{264} normal block at 0x0000016826546920, 16 bytes long.
 Data: <&#176;lT&h           > B0 6C 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016826546510, 16 bytes long.
 Data: < lT&h           > 88 6C 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001682653FE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000168265461F0, 16 bytes long.
 Data: <`lT&h           > 60 6C 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016826546C60, 992 bytes long.
 Data: <&#240;aT&h   0&#254;S&h   > F0 61 54 26 68 01 00 00 30 FE 53 26 68 01 00 00 
{96} normal block at 0x000001682653FDD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001682653DAE0, 16 bytes long.
 Data: <P T&h           > 50 11 54 26 68 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000016826541150, 40 bytes long.
 Data: <&#224;&#218;S&h   &#208;&#253;S&h   > E0 DA 53 26 68 01 00 00 D0 FD 53 26 68 01 00 00 
{73} normal block at 0x000001682653E170, 16 bytes long.
 Data: < &#234;&#209; &#247;           > 80 EA D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001682653DE00, 16 bytes long.
 Data: <@&#233;&#209; &#247;           > 40 E9 D1 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001682653E120, 16 bytes long.
 Data: <&#248;W&#206; &#247;           > F8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001682653E080, 16 bytes long.
 Data: <&#216;W&#206; &#247;           > D8 57 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001682653DCC0, 16 bytes long.
 Data: <P &#206; &#247;           > 50 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001682653DC70, 16 bytes long.
 Data: <0 &#206; &#247;           > 30 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001682653E210, 16 bytes long.
 Data: <&#224; &#206; &#247;           > E0 02 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001682653DFE0, 16 bytes long.
 Data: <  &#206; &#247;           > 10 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001682653DD60, 16 bytes long.
 Data: <p &#206; &#247;           > 70 04 CE 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001682653E490, 16 bytes long.
 Data: < &#192;&#204; &#247;           > 18 C0 CC 20 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra