Task 38673341

Name test_658-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND9199_0
Workunit 31615427
Created 26 Oct 2026, 2:08:26 UTC
Sent 26 Oct 2026, 2:08:31 UTC
Report deadline 31 Oct 2026, 2:08:31 UTC
Received 26 Oct 2026, 6:47:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632067
Run time 1 hours 47 min 54 sec
CPU time 1 hours 43 min 42 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,333.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.77 MB
Peak swap size 8.39 GB
Peak disk usage 4.16 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:02:24 (30580): wrapper (7.9.26016): starting
00:02:24 (30580): 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
00:02:25 (30580): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:02:25 (30580): 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
01:47:20 (30580): C:/Windows/system32/cmd.exe exited; CPU time 6222.984375
01:47:20 (30580): 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: 106667783 bytes.
Dumping objects ->
{3835438} normal block at 0x0000023FDF98D3E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000023FDF967500, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835416} normal block at 0x0000023FDF967490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835405} normal block at 0x0000023FDF9673B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835394} normal block at 0x0000023FDF967570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835363} normal block at 0x0000023FE1726710, 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) : {3835350} normal block at 0x0000023FDF963010, 8 bytes long.
 Data: <  &#227;&#223;?   > 00 00 E3 DF 3F 02 00 00 
{3833965} normal block at 0x0000023FDF962A70, 8 bytes long.
 Data: <&#192;Ux&#225;?   > C0 55 78 E1 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000023FDF958150, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000023FDF959700, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000023FDF968100, 16 bytes long.
 Data: <(&#139;&#150;&#223;?           > 28 8B 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023FDF968060, 16 bytes long.
 Data: < &#139;&#150;&#223;?           > 00 8B 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023FDF960AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000023FDF967A20, 16 bytes long.
 Data: <&#216;&#138;&#150;&#223;?           > D8 8A 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023FDF967F70, 16 bytes long.
 Data: <&#176;&#138;&#150;&#223;?           > B0 8A 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023FDF968420, 16 bytes long.
 Data: < &#138;&#150;&#223;?           > 88 8A 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023FDF9679D0, 16 bytes long.
 Data: <`&#138;&#150;&#223;?           > 60 8A 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023FDF967110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000023FDF968510, 16 bytes long.
 Data: < &#189;&#148;&#223;?           > 98 BD 94 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023FDF9612B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000023FDF9683D0, 16 bytes long.
 Data: <p&#189;&#148;&#223;?           > 70 BD 94 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023FDF967BB0, 16 bytes long.
 Data: <H&#189;&#148;&#223;?           > 48 BD 94 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023FDF968330, 16 bytes long.
 Data: < &#189;&#148;&#223;?           > 20 BD 94 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023FDF9682E0, 16 bytes long.
 Data: <&#248;&#188;&#148;&#223;?           > F8 BC 94 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023FDF967E30, 16 bytes long.
 Data: <&#208;&#188;&#148;&#223;?           > D0 BC 94 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023FDF9684C0, 16 bytes long.
 Data: <&#168;&#188;&#148;&#223;?           > A8 BC 94 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023FDF960650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000023FDF967980, 16 bytes long.
 Data: < &#188;&#148;&#223;?           > 80 BC 94 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023FDF94BC80, 320 bytes long.
 Data: < y&#150;&#223;?   P &#150;&#223;?   > 80 79 96 DF 3F 02 00 00 50 06 96 DF 3F 02 00 00 
{278} normal block at 0x0000023FDF9678E0, 16 bytes long.
 Data: <@&#138;&#150;&#223;?           > 40 8A 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023FDF968380, 16 bytes long.
 Data: < &#138;&#150;&#223;?           > 18 8A 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023FDF961430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000023FDF968240, 16 bytes long.
 Data: <&#240;&#137;&#150;&#223;?           > F0 89 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023FDF960590, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000023FDF967DE0, 16 bytes long.
 Data: <8&#137;&#150;&#223;?           > 38 89 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023FDF967F20, 16 bytes long.
 Data: < &#137;&#150;&#223;?           > 10 89 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023FDF967890, 16 bytes long.
 Data: <&#232; &#150;&#223;?           > E8 88 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023FDF967930, 16 bytes long.
 Data: <&#192; &#150;&#223;?           > C0 88 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023FDF967B60, 16 bytes long.
 Data: <  &#150;&#223;?           > 98 88 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023FDF9680B0, 16 bytes long.
 Data: <p &#150;&#223;?           > 70 88 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023FDF967C00, 16 bytes long.
 Data: <0w&#150;&#223;?           > 30 77 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023FDF967730, 40 bytes long.
 Data: < |&#150;&#223;?    gr&#225;?   > 00 7C 96 DF 3F 02 00 00 10 67 72 E1 3F 02 00 00 
{264} normal block at 0x0000023FDF967FC0, 16 bytes long.
 Data: <P &#150;&#223;?           > 50 88 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023FDF968560, 16 bytes long.
 Data: <( &#150;&#223;?           > 28 88 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023FDF960770, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000023FDF968010, 16 bytes long.
 Data: <  &#150;&#223;?           > 00 88 96 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023FDF968800, 992 bytes long.
 Data: <  &#150;&#223;?   p &#150;&#223;?   > 10 80 96 DF 3F 02 00 00 70 07 96 DF 3F 02 00 00 
{96} normal block at 0x0000023FDF9609B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000023FDF963100, 16 bytes long.
 Data: <&#240;&#231;&#148;&#223;?           > F0 E7 94 DF 3F 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000023FDF94E7F0, 40 bytes long.
 Data: < 1&#150;&#223;?   &#176;	&#150;&#223;?   > 00 31 96 DF 3F 02 00 00 B0 09 96 DF 3F 02 00 00 
{73} normal block at 0x0000023FDF962890, 16 bytes long.
 Data: < &#234;# &#246;           > 80 EA 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023FDF962F20, 16 bytes long.
 Data: <@&#233;# &#246;           > 40 E9 23 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023FDF9630B0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023FDF9623E0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023FDF962390, 16 bytes long.
 Data: <P   &#246;           > 50 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023FDF962DE0, 16 bytes long.
 Data: <0   &#246;           > 30 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023FDF963060, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023FDF962CA0, 16 bytes long.
 Data: <    &#246;           > 10 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023FDF962250, 16 bytes long.
 Data: <p   &#246;           > 70 04 20 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023FDF9627F0, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 1E 18 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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