Task 38699205

Name test_437-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND2056_1
Workunit 31639563
Created 3 Nov 2026, 19:45:25 UTC
Sent 3 Nov 2026, 19:45:28 UTC
Report deadline 8 Nov 2026, 19:45:28 UTC
Received 4 Nov 2026, 9:39:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655048
Run time 1 hours 14 min 29 sec
CPU time 1 hours 9 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 648.89 MB
Peak swap size 2.30 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:25:45 (5292): wrapper (7.9.26016): starting
09:25:45 (5292): 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
09:25:47 (5292): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:25:47 (5292): 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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
10:38:26 (5292): C:/Windows/system32/cmd.exe exited; CPU time 4168.687500
10:38:26 (5292): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 49010735 bytes.
Dumping objects ->
{3835183} normal block at 0x000001AF7BE35590, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000001AF7BE357C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x000001AF7BE353D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835150} normal block at 0x000001AF7BE35D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001AF7BE35360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835108} normal block at 0x000001AF7DA350E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835095} normal block at 0x000001AF7BE05530, 8 bytes long.
 Data: <  v}&#175;   > 00 00 76 7D AF 01 00 00 
{3833951} normal block at 0x000001AF7BE05CB0, 8 bytes long.
 Data: <  &#172;}&#175;   > 20 18 AC 7D AF 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001AF7BE10BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AF7BDF5D50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001AF7BE12170, 16 bytes long.
 Data: < .&#225;{&#175;           > 88 2E E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AF7BE12530, 16 bytes long.
 Data: <`.&#225;{&#175;           > 60 2E E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AF7BE0B860, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001AF7BE122B0, 16 bytes long.
 Data: <8.&#225;{&#175;           > 38 2E E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AF7BE11B30, 16 bytes long.
 Data: < .&#225;{&#175;           > 10 2E E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AF7BE11EF0, 16 bytes long.
 Data: <&#232;-&#225;{&#175;           > E8 2D E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AF7BE119F0, 16 bytes long.
 Data: <&#192;-&#225;{&#175;           > C0 2D E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AF7BE0A280, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001AF7BE12670, 16 bytes long.
 Data: <&#232;\&#223;{&#175;           > E8 5C DF 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AF7BE0BD40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001AF7BE120D0, 16 bytes long.
 Data: <&#192;\&#223;{&#175;           > C0 5C DF 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AF7BE12300, 16 bytes long.
 Data: < \&#223;{&#175;           > 98 5C DF 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001AF7BE121C0, 16 bytes long.
 Data: <p\&#223;{&#175;           > 70 5C DF 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AF7BE11FE0, 16 bytes long.
 Data: <H\&#223;{&#175;           > 48 5C DF 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AF7BE12030, 16 bytes long.
 Data: < \&#223;{&#175;           > 20 5C DF 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AF7BE12940, 16 bytes long.
 Data: <&#248;[&#223;{&#175;           > F8 5B DF 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AF7BE0B7A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001AF7BE11EA0, 16 bytes long.
 Data: <&#208;[&#223;{&#175;           > D0 5B DF 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AF7BDF5BD0, 320 bytes long.
 Data: <&#160; &#225;{&#175;   &#160;&#183;&#224;{&#175;   > A0 1E E1 7B AF 01 00 00 A0 B7 E0 7B AF 01 00 00 
{271} normal block at 0x000001AF7BE124E0, 16 bytes long.
 Data: <&#160;-&#225;{&#175;           > A0 2D E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AF7BE12080, 16 bytes long.
 Data: <x-&#225;{&#175;           > 78 2D E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AF7BE0C3A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001AF7BE11A40, 16 bytes long.
 Data: <P-&#225;{&#175;           > 50 2D E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AF7BE0BBC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001AF7BE12490, 16 bytes long.
 Data: < ,&#225;{&#175;           > 98 2C E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AF7BE11C20, 16 bytes long.
 Data: <p,&#225;{&#175;           > 70 2C E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AF7BE11F90, 16 bytes long.
 Data: <H,&#225;{&#175;           > 48 2C E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AF7BE11BD0, 16 bytes long.
 Data: < ,&#225;{&#175;           > 20 2C E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AF7BE12260, 16 bytes long.
 Data: <&#248;+&#225;{&#175;           > F8 2B E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AF7BE11DB0, 16 bytes long.
 Data: <&#208;+&#225;{&#175;           > D0 2B E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AF7BE11AE0, 16 bytes long.
 Data: <&#240; &#224;{&#175;           > F0 A2 E0 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AF7BE0A2F0, 40 bytes long.
 Data: <&#224; &#225;{&#175;   &#224;P&#163;}&#175;   > E0 1A E1 7B AF 01 00 00 E0 50 A3 7D AF 01 00 00 
{257} normal block at 0x000001AF7BE11CC0, 16 bytes long.
 Data: <&#176;+&#225;{&#175;           > B0 2B E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AF7BE11E50, 16 bytes long.
 Data: < +&#225;{&#175;           > 88 2B E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AF7BE0C340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001AF7BE128F0, 16 bytes long.
 Data: <`+&#225;{&#175;           > 60 2B E1 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AF7BE12B60, 992 bytes long.
 Data: <&#240;(&#225;{&#175;   @&#195;&#224;{&#175;   > F0 28 E1 7B AF 01 00 00 40 C3 E0 7B AF 01 00 00 
{89} normal block at 0x000001AF7BE0C220, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001AF7BE05AD0, 16 bytes long.
 Data: <@&#164;&#224;{&#175;           > 40 A4 E0 7B AF 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001AF7BE0A440, 40 bytes long.
 Data: <&#208;Z&#224;{&#175;    &#194;&#224;{&#175;   > D0 5A E0 7B AF 01 00 00 20 C2 E0 7B AF 01 00 00 
{66} normal block at 0x000001AF7BE05620, 16 bytes long.
 Data: < &#234;&#156;]&#247;           > 80 EA 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AF7BE05DF0, 16 bytes long.
 Data: <@&#233;&#156;]&#247;           > 40 E9 9C 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AF7BE05A80, 16 bytes long.
 Data: <&#248;W ]&#247;           > F8 57 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AF7BE05F80, 16 bytes long.
 Data: <&#216;W ]&#247;           > D8 57 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AF7BE057B0, 16 bytes long.
 Data: <P  ]&#247;           > 50 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AF7BE054E0, 16 bytes long.
 Data: <0  ]&#247;           > 30 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AF7BE061B0, 16 bytes long.
 Data: <&#224;  ]&#247;           > E0 02 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AF7BE06020, 16 bytes long.
 Data: <   ]&#247;           > 10 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AF7BE05440, 16 bytes long.
 Data: <p  ]&#247;           > 70 04 99 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AF7BE053A0, 16 bytes long.
 Data: < &#192;&#151;]&#247;           > 18 C0 97 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra