Task 38681379

Name test_823-GPUGRID_TEST_ATM_40STEP_20261023-23-40-RND6152_0
Workunit 31623046
Created 27 Oct 2026, 3:43:47 UTC
Sent 27 Oct 2026, 3:43:51 UTC
Report deadline 1 Nov 2026, 3:43:51 UTC
Received 27 Oct 2026, 6:37:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 514949
Run time 40 min 28 sec
CPU time 37 min 49 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,343.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.46 MB
Peak swap size 5.29 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:57:46 (9548): wrapper (7.9.26016): starting
00:57:46 (9548): 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
00:57:47 (9548): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:57:47 (9548): 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 'D:\ProgramData\BOINC\slots\4\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 'D:\ProgramData\BOINC\slots\4\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
01:37:31 (9548): C:/Windows/system32/cmd.exe exited; CPU time 2269.843750
01:37:31 (9548): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 38110151 bytes.
Dumping objects ->
{3835319} normal block at 0x0000025FBA37BC90, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000025FBA37BA60, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000025FBA37C080, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000025FB876E520, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000025FB876EB40, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000025FBA3C2EE0, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000025FB87C9960, 135 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) : {3835230} normal block at 0x0000025FB8767810, 8 bytes long.
 Data: <  N&#186;_   > 00 00 4E BA 5F 02 00 00 
{3834589} normal block at 0x0000025FB87CB1C0, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000025FB8767B30, 8 bytes long.
 Data: < "B&#186;_   > 80 22 42 BA 5F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000025FB8771630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025FB875AF70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000025FB87727B0, 16 bytes long.
 Data: <&#184;Mw&#184;_           > B8 4D 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025FB8772760, 16 bytes long.
 Data: < Mw&#184;_           > 90 4D 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025FB876C780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000025FB8772A30, 16 bytes long.
 Data: <hMw&#184;_           > 68 4D 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025FB8772710, 16 bytes long.
 Data: <@Mw&#184;_           > 40 4D 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025FB87726C0, 16 bytes long.
 Data: < Mw&#184;_           > 18 4D 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025FB87729E0, 16 bytes long.
 Data: <&#240;Lw&#184;_           > F0 4C 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025FB876E6E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000025FB8773520, 16 bytes long.
 Data: <&#168;&#205;u&#184;_           > A8 CD 75 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025FB876CBA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000025FB8772B20, 16 bytes long.
 Data: < &#205;u&#184;_           > 80 CD 75 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025FB8772FD0, 16 bytes long.
 Data: <X&#205;u&#184;_           > 58 CD 75 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025FB8772850, 16 bytes long.
 Data: <0&#205;u&#184;_           > 30 CD 75 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025FB8773480, 16 bytes long.
 Data: < &#205;u&#184;_           > 08 CD 75 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025FB8773430, 16 bytes long.
 Data: <&#224;&#204;u&#184;_           > E0 CC 75 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025FB87733E0, 16 bytes long.
 Data: <&#184;&#204;u&#184;_           > B8 CC 75 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025FB876C600, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000025FB8772AD0, 16 bytes long.
 Data: < &#204;u&#184;_           > 90 CC 75 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025FB875CC90, 320 bytes long.
 Data: <&#208;*w&#184;_    &#198;v&#184;_   > D0 2A 77 B8 5F 02 00 00 00 C6 76 B8 5F 02 00 00 
{270} normal block at 0x0000025FB8772D50, 16 bytes long.
 Data: <&#208;Lw&#184;_           > D0 4C 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025FB8772D00, 16 bytes long.
 Data: <&#168;Lw&#184;_           > A8 4C 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025FB876C7E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000025FB8772A80, 16 bytes long.
 Data: < Lw&#184;_           > 80 4C 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025FB876D0E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000025FB8773390, 16 bytes long.
 Data: <&#200;Kw&#184;_           > C8 4B 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000025FB8773340, 16 bytes long.
 Data: <&#160;Kw&#184;_           > A0 4B 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025FB8772990, 16 bytes long.
 Data: <xKw&#184;_           > 78 4B 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025FB8772DF0, 16 bytes long.
 Data: <PKw&#184;_           > 50 4B 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025FB8773250, 16 bytes long.
 Data: <(Kw&#184;_           > 28 4B 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025FB8773200, 16 bytes long.
 Data: < Kw&#184;_           > 00 4B 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025FB8772800, 16 bytes long.
 Data: <p&#230;v&#184;_           > 70 E6 76 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025FB876E670, 40 bytes long.
 Data: < (w&#184;_   &#224;.<&#186;_   > 00 28 77 B8 5F 02 00 00 E0 2E 3C BA 5F 02 00 00 
{256} normal block at 0x0000025FB8773160, 16 bytes long.
 Data: <&#224;Jw&#184;_           > E0 4A 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025FB8773110, 16 bytes long.
 Data: <&#184;Jw&#184;_           > B8 4A 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000025FB876CFC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000025FB87732A0, 16 bytes long.
 Data: < Jw&#184;_           > 90 4A 77 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000025FB8774A90, 992 bytes long.
 Data: <&#160;2w&#184;_   &#192;&#207;v&#184;_   > A0 32 77 B8 5F 02 00 00 C0 CF 76 B8 5F 02 00 00 
{88} normal block at 0x0000025FB876C5A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000025FB8767770, 16 bytes long.
 Data: <`&#234;v&#184;_           > 60 EA 76 B8 5F 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000025FB876EA60, 40 bytes long.
 Data: <pwv&#184;_   &#160;&#197;v&#184;_   > 70 77 76 B8 5F 02 00 00 A0 C5 76 B8 5F 02 00 00 
{65} normal block at 0x0000025FB8767BD0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025FB8767A40, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025FB8768260, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025FB8767C70, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025FB87677C0, 16 bytes long.
 Data: <P   &#247;           > 50 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025FB8767DB0, 16 bytes long.
 Data: <0   &#247;           > 30 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025FB8768670, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000025FB8767F40, 16 bytes long.
 Data: <    &#247;           > 10 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000025FB8767F90, 16 bytes long.
 Data: <p   &#247;           > 70 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000025FB8768530, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 17 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra