Task 38687861

Name test_246-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND6729_0
Workunit 31629234
Created 28 Oct 2026, 10:13:29 UTC
Sent 28 Oct 2026, 10:13:34 UTC
Report deadline 2 Nov 2026, 10:13:34 UTC
Received 28 Oct 2026, 10:28:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626084
Run time 13 min 26 sec
CPU time 11 min 50 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 82,578.99 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.73 MB
Peak swap size 13.14 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:14:17 (20092): wrapper (7.9.26016): starting
11:14:17 (20092): 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
11:14:18 (20092): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:14:18 (20092): 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
11:27:09 (20092): C:/Windows/system32/cmd.exe exited; CPU time 710.390625
11:27:09 (20092): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 10664913 bytes.
Dumping objects ->
{3835237} normal block at 0x0000022B8EC2DB20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000022B8EC2DC00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835215} normal block at 0x0000022B8EC2D7A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835204} normal block at 0x0000022B8EC2E060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000022B8CF34E20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835162} normal block at 0x0000022B8EC7A400, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000022B8EC8EC00, 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) : {3835148} normal block at 0x0000022B8CF2DAE0, 8 bytes long.
 Data: <  K +   > 00 00 4B 8D 2B 02 00 00 
{3834544} normal block at 0x0000022B8EC8ECB0, 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 0x0000022B8CF2DF40, 8 bytes long.
 Data: <&#208;&#228;  +   > D0 E4 00 8D 2B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022B8CF31760, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022B8CF26C60, 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 0x0000022B8CF35A40, 16 bytes long.
 Data: < j&#243;&#140;+           > 08 6A F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022B8CF35EF0, 16 bytes long.
 Data: <&#224;i&#243;&#140;+           > E0 69 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022B8CF2F070, 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 0x0000022B8CF358B0, 16 bytes long.
 Data: <&#184;i&#243;&#140;+           > B8 69 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022B8CF359F0, 16 bytes long.
 Data: < i&#243;&#140;+           > 90 69 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022B8CF36120, 16 bytes long.
 Data: <hi&#243;&#140;+           > 68 69 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022B8CF35CC0, 16 bytes long.
 Data: <@i&#243;&#140;+           > 40 69 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022B8CF349C0, 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 0x0000022B8CF35720, 16 bytes long.
 Data: <&#184;U&#243;&#140;+           > B8 55 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022B8CF2F370, 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 0x0000022B8CF35BD0, 16 bytes long.
 Data: < U&#243;&#140;+           > 90 55 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022B8CF360D0, 16 bytes long.
 Data: <hU&#243;&#140;+           > 68 55 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022B8CF35E50, 16 bytes long.
 Data: <@U&#243;&#140;+           > 40 55 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022B8CF359A0, 16 bytes long.
 Data: < U&#243;&#140;+           > 18 55 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022B8CF35DB0, 16 bytes long.
 Data: <&#240;T&#243;&#140;+           > F0 54 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022B8CF35950, 16 bytes long.
 Data: <&#200;T&#243;&#140;+           > C8 54 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022B8CF2EEF0, 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 0x0000022B8CF36210, 16 bytes long.
 Data: <&#160;T&#243;&#140;+           > A0 54 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022B8CF354A0, 320 bytes long.
 Data: < b&#243;&#140;+   &#240;&#238;&#242;&#140;+   > 10 62 F3 8C 2B 02 00 00 F0 EE F2 8C 2B 02 00 00 
{277} normal block at 0x0000022B8CF35EA0, 16 bytes long.
 Data: < i&#243;&#140;+           > 20 69 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022B8CF35D60, 16 bytes long.
 Data: <&#248;h&#243;&#140;+           > F8 68 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022B8CF2F010, 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 0x0000022B8CF36490, 16 bytes long.
 Data: <&#208;h&#243;&#140;+           > D0 68 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022B8CF2F610, 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 0x0000022B8CF35AE0, 16 bytes long.
 Data: < h&#243;&#140;+           > 18 68 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022B8CF35E00, 16 bytes long.
 Data: <&#240;g&#243;&#140;+           > F0 67 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022B8CF36440, 16 bytes long.
 Data: <&#200;g&#243;&#140;+           > C8 67 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022B8CF365D0, 16 bytes long.
 Data: <&#160;g&#243;&#140;+           > A0 67 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022B8CF36530, 16 bytes long.
 Data: <xg&#243;&#140;+           > 78 67 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022B8CF35810, 16 bytes long.
 Data: <Pg&#243;&#140;+           > 50 67 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022B8CF35FE0, 16 bytes long.
 Data: < K&#243;&#140;+           > 80 4B F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022B8CF34B80, 40 bytes long.
 Data: <&#224;_&#243;&#140;+    &#164;&#199;&#142;+   > E0 5F F3 8C 2B 02 00 00 00 A4 C7 8E 2B 02 00 00 
{263} normal block at 0x0000022B8CF35860, 16 bytes long.
 Data: <0g&#243;&#140;+           > 30 67 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022B8CF35F40, 16 bytes long.
 Data: < g&#243;&#140;+           > 08 67 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022B8CF2F310, 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 0x0000022B8CF35F90, 16 bytes long.
 Data: <&#224;f&#243;&#140;+           > E0 66 F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022B8CF366E0, 992 bytes long.
 Data: < _&#243;&#140;+    &#243;&#242;&#140;+   > 90 5F F3 8C 2B 02 00 00 10 F3 F2 8C 2B 02 00 00 
{95} normal block at 0x0000022B8CF2F2B0, 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 0x0000022B8CF2D400, 16 bytes long.
 Data: <&#176;M&#243;&#140;+           > B0 4D F3 8C 2B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022B8CF34DB0, 40 bytes long.
 Data: < &#212;&#242;&#140;+   &#176;&#242;&#242;&#140;+   > 00 D4 F2 8C 2B 02 00 00 B0 F2 F2 8C 2B 02 00 00 
{72} normal block at 0x0000022B8CF2E2B0, 16 bytes long.
 Data: < &#234;&#201;{&#247;           > 80 EA C9 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022B8CF2D3B0, 16 bytes long.
 Data: <@&#233;&#201;{&#247;           > 40 E9 C9 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022B8CF2D590, 16 bytes long.
 Data: <&#248;W&#198;{&#247;           > F8 57 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022B8CF2D4A0, 16 bytes long.
 Data: <&#216;W&#198;{&#247;           > D8 57 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022B8CF2DBD0, 16 bytes long.
 Data: <P &#198;{&#247;           > 50 04 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022B8CF2D950, 16 bytes long.
 Data: <0 &#198;{&#247;           > 30 04 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022B8CF2E080, 16 bytes long.
 Data: <&#224; &#198;{&#247;           > E0 02 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022B8CF2DEF0, 16 bytes long.
 Data: <  &#198;{&#247;           > 10 04 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022B8CF2D900, 16 bytes long.
 Data: <p &#198;{&#247;           > 70 04 C6 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022B8CF2DC20, 16 bytes long.
 Data: < &#192;&#196;{&#247;           > 18 C0 C4 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra