Task 38663551

Name test_763-GPUGRID_TEST_ATM_40STEP_20261023-3-40-RND2731_0
Workunit 31606756
Created 24 Oct 2026, 22:13:34 UTC
Sent 24 Oct 2026, 22:13:40 UTC
Report deadline 29 Oct 2026, 22:13:40 UTC
Received 24 Oct 2026, 22:34:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 636179
Run time 19 min 13 sec
CPU time 17 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 50,491.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 757.03 MB
Peak swap size 10.04 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:15:55 (26948): wrapper (7.9.26016): starting
00:15:56 (26948): 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
00:15:57 (26948): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:15:57 (26948): 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\1\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\1\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
00:34:15 (26948): C:/Windows/system32/cmd.exe exited; CPU time 1078.937500
00:34:15 (26948): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 20768749 bytes.
Dumping objects ->
{3835481} normal block at 0x000002BDAEB8D490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000002BDACF351B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835459} normal block at 0x000002BDACF35140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835448} normal block at 0x000002BDACF350D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x000002BDACF357D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835406} normal block at 0x000002BDAEBD7DC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835395} normal block at 0x000002BDACF8D9E0, 141 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) : {3835392} normal block at 0x000002BDACF30DE0, 8 bytes long.
 Data: <  0&#173;&#189;   > 00 00 30 AD BD 02 00 00 
{3834669} normal block at 0x000002BDACF8D910, 141 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 0x000002BDACF307A0, 8 bytes long.
 Data: <&#160;&#166;&#245;&#172;&#189;   > A0 A6 F5 AC BD 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002BDACF27460, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002BDACF20260, 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 0x000002BDACF35E80, 16 bytes long.
 Data: <&#200;k&#243;&#172;&#189;           > C8 6B F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BDACF361F0, 16 bytes long.
 Data: <&#160;k&#243;&#172;&#189;           > A0 6B F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BDACF2E3D0, 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 0x000002BDACF36010, 16 bytes long.
 Data: <xk&#243;&#172;&#189;           > 78 6B F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BDACF365B0, 16 bytes long.
 Data: <Pk&#243;&#172;&#189;           > 50 6B F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BDACF35E30, 16 bytes long.
 Data: <(k&#243;&#172;&#189;           > 28 6B F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BDACF35FC0, 16 bytes long.
 Data: < k&#243;&#172;&#189;           > 00 6B F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BDACF356F0, 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 0x000002BDACF36790, 16 bytes long.
 Data: < &#249;&#242;&#172;&#189;           > 98 F9 F2 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BDACF2E610, 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 0x000002BDACF35980, 16 bytes long.
 Data: <p&#249;&#242;&#172;&#189;           > 70 F9 F2 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BDACF36740, 16 bytes long.
 Data: <H&#249;&#242;&#172;&#189;           > 48 F9 F2 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BDACF35D90, 16 bytes long.
 Data: < &#249;&#242;&#172;&#189;           > 20 F9 F2 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BDACF35CA0, 16 bytes long.
 Data: <&#248;&#248;&#242;&#172;&#189;           > F8 F8 F2 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BDACF36420, 16 bytes long.
 Data: <&#208;&#248;&#242;&#172;&#189;           > D0 F8 F2 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BDACF35930, 16 bytes long.
 Data: <&#168;&#248;&#242;&#172;&#189;           > A8 F8 F2 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BDACF2E550, 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 0x000002BDACF36560, 16 bytes long.
 Data: < &#248;&#242;&#172;&#189;           > 80 F8 F2 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BDACF2F880, 320 bytes long.
 Data: <`e&#243;&#172;&#189;   P&#229;&#242;&#172;&#189;   > 60 65 F3 AC BD 02 00 00 50 E5 F2 AC BD 02 00 00 
{277} normal block at 0x000002BDACF36100, 16 bytes long.
 Data: <&#224;j&#243;&#172;&#189;           > E0 6A F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BDACF35DE0, 16 bytes long.
 Data: <&#184;j&#243;&#172;&#189;           > B8 6A F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BDACF2EA90, 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 0x000002BDACF367E0, 16 bytes long.
 Data: < j&#243;&#172;&#189;           > 90 6A F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BDACF2E730, 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 0x000002BDACF36330, 16 bytes long.
 Data: <&#216;i&#243;&#172;&#189;           > D8 69 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BDACF35B60, 16 bytes long.
 Data: <&#176;i&#243;&#172;&#189;           > B0 69 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BDACF35F20, 16 bytes long.
 Data: < i&#243;&#172;&#189;           > 88 69 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BDACF35D40, 16 bytes long.
 Data: <`i&#243;&#172;&#189;           > 60 69 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BDACF36600, 16 bytes long.
 Data: <8i&#243;&#172;&#189;           > 38 69 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BDACF360B0, 16 bytes long.
 Data: < i&#243;&#172;&#189;           > 10 69 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BDACF35B10, 16 bytes long.
 Data: < S&#243;&#172;&#189;           > 00 53 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BDACF35300, 40 bytes long.
 Data: < [&#243;&#172;&#189;   &#192;}&#189;&#174;&#189;   > 10 5B F3 AC BD 02 00 00 C0 7D BD AE BD 02 00 00 
{263} normal block at 0x000002BDACF35C50, 16 bytes long.
 Data: <&#240;h&#243;&#172;&#189;           > F0 68 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BDACF35C00, 16 bytes long.
 Data: <&#200;h&#243;&#172;&#189;           > C8 68 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BDACF2E430, 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 0x000002BDACF35A20, 16 bytes long.
 Data: <&#160;h&#243;&#172;&#189;           > A0 68 F3 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BDACF368A0, 992 bytes long.
 Data: < Z&#243;&#172;&#189;   0&#228;&#242;&#172;&#189;   > 20 5A F3 AC BD 02 00 00 30 E4 F2 AC BD 02 00 00 
{95} normal block at 0x000002BDACF2ED30, 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 0x000002BDACF30E80, 16 bytes long.
 Data: <&#240;&#249;&#241;&#172;&#189;           > F0 F9 F1 AC BD 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002BDACF1F9F0, 40 bytes long.
 Data: <  &#243;&#172;&#189;   0&#237;&#242;&#172;&#189;   > 80 0E F3 AC BD 02 00 00 30 ED F2 AC BD 02 00 00 
{72} normal block at 0x000002BDACF311A0, 16 bytes long.
 Data: < &#234;pR&#246;           > 80 EA 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002BDACF30980, 16 bytes long.
 Data: <@&#233;pR&#246;           > 40 E9 70 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BDACF30AC0, 16 bytes long.
 Data: <&#248;WmR&#246;           > F8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BDACF30430, 16 bytes long.
 Data: <&#216;WmR&#246;           > D8 57 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BDACF31240, 16 bytes long.
 Data: <P mR&#246;           > 50 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BDACF30B60, 16 bytes long.
 Data: <0 mR&#246;           > 30 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BDACF309D0, 16 bytes long.
 Data: <&#224; mR&#246;           > E0 02 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BDACF30750, 16 bytes long.
 Data: <  mR&#246;           > 10 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BDACF30E30, 16 bytes long.
 Data: <p mR&#246;           > 70 04 6D 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BDACF30A70, 16 bytes long.
 Data: < &#192;kR&#246;           > 18 C0 6B 52 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra