Task 38680613

Name test_273-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND3008_0
Workunit 31622327
Created 27 Oct 2026, 0:37:47 UTC
Sent 27 Oct 2026, 0:38:01 UTC
Report deadline 1 Nov 2026, 0:38:01 UTC
Received 27 Oct 2026, 2:54:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653368
Run time 33 min 27 sec
CPU time 32 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,707.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 754.07 MB
Peak swap size 12.93 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
02:21:09 (26188): wrapper (7.9.26016): starting
02:21:09 (26188): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
02:21:10 (26188): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:21:10 (26188): 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:\BOINC2\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:\BOINC2\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
02:53:47 (26188): C:/Windows/system32/cmd.exe exited; CPU time 1946.203125
02:53:47 (26188): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 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: 36753525 bytes.
Dumping objects ->
{3835234} normal block at 0x000001F4F12D2E00, 48 bytes long.
 Data: <PATH=C:\BOINC2\s> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 32 5C 73 
{3835223} normal block at 0x000001F4F309F3A0, 32 bytes long.
 Data: <HOME=C:\BOINC2\s> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 32 5C 73 
{3835212} normal block at 0x000001F4F309F8E0, 32 bytes long.
 Data: <TMP=C:\BOINC2\sl> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 32 5C 73 6C 
{3835201} normal block at 0x000001F4F309F580, 32 bytes long.
 Data: <TEMP=C:\BOINC2\s> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 32 5C 73 
{3835190} normal block at 0x000001F4F309EF80, 32 bytes long.
 Data: <TMPDIR=C:\BOINC2> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 32 
{3835159} normal block at 0x000001F4F12D28C0, 48 bytes long.
 Data: <PATH=C:\BOINC2\s> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 32 5C 73 
{3835148} normal block at 0x000001F4F306C5A0, 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) : {3835145} normal block at 0x000001F4F12CCDC0, 8 bytes long.
 Data: <   &#241;&#244;   > 00 00 88 F1 F4 01 00 00 
{3834543} normal block at 0x000001F4F306C4F0, 102 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 0x000001F4F12CCA50, 8 bytes long.
 Data: <&#208;&#234;&#246;&#242;&#244;   > D0 EA F6 F2 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001F4F12CF0B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F4F12C5E10, 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 0x000001F4F12D35B0, 16 bytes long.
 Data: <HG-&#241;&#244;           > 48 47 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F4F12D36F0, 16 bytes long.
 Data: < G-&#241;&#244;           > 20 47 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F4F12CE5E0, 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 0x000001F4F12D38D0, 16 bytes long.
 Data: <&#248;F-&#241;&#244;           > F8 46 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F4F12D3F10, 16 bytes long.
 Data: <&#208;F-&#241;&#244;           > D0 46 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F4F12D3790, 16 bytes long.
 Data: <&#168;F-&#241;&#244;           > A8 46 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F4F12D3A10, 16 bytes long.
 Data: < F-&#241;&#244;           > 80 46 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4F12D2A80, 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 0x000001F4F12D3D30, 16 bytes long.
 Data: <H ,&#241;&#244;           > 48 90 2C F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F4F12CDD40, 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 0x000001F4F12D3380, 16 bytes long.
 Data: <  ,&#241;&#244;           > 20 90 2C F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F4F12D3240, 16 bytes long.
 Data: <&#248; ,&#241;&#244;           > F8 8F 2C F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F4F12D39C0, 16 bytes long.
 Data: <&#208; ,&#241;&#244;           > D0 8F 2C F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F4F12D3100, 16 bytes long.
 Data: <&#168; ,&#241;&#244;           > A8 8F 2C F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4F12D36A0, 16 bytes long.
 Data: <  ,&#241;&#244;           > 80 8F 2C F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F4F12D3880, 16 bytes long.
 Data: <X ,&#241;&#244;           > 58 8F 2C F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F4F12CE400, 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 0x000001F4F12D37E0, 16 bytes long.
 Data: <0 ,&#241;&#244;           > 30 8F 2C F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F4F12C8F30, 320 bytes long.
 Data: <&#224;7-&#241;&#244;    &#228;,&#241;&#244;   > E0 37 2D F1 F4 01 00 00 00 E4 2C F1 F4 01 00 00 
{277} normal block at 0x000001F4F12D3E70, 16 bytes long.
 Data: <`F-&#241;&#244;           > 60 46 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F4F12D3330, 16 bytes long.
 Data: <8F-&#241;&#244;           > 38 46 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F4F12CDE60, 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 0x000001F4F12D3CE0, 16 bytes long.
 Data: < F-&#241;&#244;           > 10 46 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F4F12CDCE0, 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 0x000001F4F12D3510, 16 bytes long.
 Data: <XE-&#241;&#244;           > 58 45 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F4F12D3150, 16 bytes long.
 Data: <0E-&#241;&#244;           > 30 45 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F4F12D3EC0, 16 bytes long.
 Data: < E-&#241;&#244;           > 08 45 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F4F12D3830, 16 bytes long.
 Data: <&#224;D-&#241;&#244;           > E0 44 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F4F12D3C90, 16 bytes long.
 Data: <&#184;D-&#241;&#244;           > B8 44 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F4F12D3F60, 16 bytes long.
 Data: < D-&#241;&#244;           > 90 44 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F4F12D3BF0, 16 bytes long.
 Data: < --&#241;&#244;           > 90 2D 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F4F12D2D90, 40 bytes long.
 Data: <&#240;;-&#241;&#244;   &#192;(-&#241;&#244;   > F0 3B 2D F1 F4 01 00 00 C0 28 2D F1 F4 01 00 00 
{263} normal block at 0x000001F4F12D3B00, 16 bytes long.
 Data: <pD-&#241;&#244;           > 70 44 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F4F12D30B0, 16 bytes long.
 Data: <HD-&#241;&#244;           > 48 44 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F4F12CDE00, 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 0x000001F4F12D3B50, 16 bytes long.
 Data: < D-&#241;&#244;           > 20 44 2D F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4F12D4420, 992 bytes long.
 Data: <P;-&#241;&#244;    &#222;,&#241;&#244;   > 50 3B 2D F1 F4 01 00 00 00 DE 2C F1 F4 01 00 00 
{95} normal block at 0x000001F4F12CE460, 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 0x000001F4F12CCF00, 16 bytes long.
 Data: <&#240;&#228;+&#241;&#244;           > F0 E4 2B F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001F4F12BE4F0, 40 bytes long.
 Data: < &#207;,&#241;&#244;   `&#228;,&#241;&#244;   > 00 CF 2C F1 F4 01 00 00 60 E4 2C F1 F4 01 00 00 
{72} normal block at 0x000001F4F12CD630, 16 bytes long.
 Data: < &#234; &#213;&#247;           > 80 EA 02 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F4F12CCE10, 16 bytes long.
 Data: <@&#233; &#213;&#247;           > 40 E9 02 D5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F4F12CD130, 16 bytes long.
 Data: <&#248;W&#255;&#212;&#247;           > F8 57 FF D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F4F12CD810, 16 bytes long.
 Data: <&#216;W&#255;&#212;&#247;           > D8 57 FF D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F4F12CCBE0, 16 bytes long.
 Data: <P &#255;&#212;&#247;           > 50 04 FF D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F4F12CD5E0, 16 bytes long.
 Data: <0 &#255;&#212;&#247;           > 30 04 FF D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F4F12CD590, 16 bytes long.
 Data: <&#224; &#255;&#212;&#247;           > E0 02 FF D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F4F12CD7C0, 16 bytes long.
 Data: <  &#255;&#212;&#247;           > 10 04 FF D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4F12CD540, 16 bytes long.
 Data: <p &#255;&#212;&#247;           > 70 04 FF D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4F12CD720, 16 bytes long.
 Data: < &#192;&#253;&#212;&#247;           > 18 C0 FD D4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra