Task 38657364

Name test_149-GPUGRID_TEST_ATM_40STEP_20261023-1-40-RND3600_0
Workunit 31601021
Created 24 Oct 2026, 11:35:20 UTC
Sent 24 Oct 2026, 11:40:06 UTC
Report deadline 29 Oct 2026, 11:40:06 UTC
Received 24 Oct 2026, 12:58:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 593343
Run time 1 hours 4 min 19 sec
CPU time 1 hours 0 min 22 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,906.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 713.65 MB
Peak swap size 5.24 GB
Peak disk usage 3.74 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:55:12 (52608): wrapper (7.9.26016): starting
20:55:12 (52608): 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
20:55:13 (52608): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:55:13 (52608): 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 'E:\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 'E:\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
21:56:59 (52608): C:/Windows/system32/cmd.exe exited; CPU time 3622.828125
21:56:59 (52608): 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: 81345057 bytes.
Dumping objects ->
{3835605} normal block at 0x00000245DDB257D0, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835594} normal block at 0x00000245DBA55300, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835583} normal block at 0x00000245DBA54F80, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835572} normal block at 0x00000245DBA54F10, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835561} normal block at 0x00000245DBA55060, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835530} normal block at 0x00000245DDACBA00, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x00000245DBAAC9B0, 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) : {3835516} normal block at 0x00000245DBA4ED00, 8 bytes long.
 Data: <   &#219;E   > 00 00 EC DB 45 02 00 00 
{3834770} normal block at 0x00000245DBAABA40, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834037} normal block at 0x00000245DBA4F980, 8 bytes long.
 Data: <p &#178;&#219;E   > 70 EB B2 DB 45 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000245DBA4DF90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000245DBA46E30, 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 0x00000245DBA55AB0, 16 bytes long.
 Data: <hk&#165;&#219;E           > 68 6B A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000245DBA56370, 16 bytes long.
 Data: <@k&#165;&#219;E           > 40 6B A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000245DBA54860, 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 0x00000245DBA56280, 16 bytes long.
 Data: < k&#165;&#219;E           > 18 6B A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000245DBA565A0, 16 bytes long.
 Data: < j&#165;&#219;E           > F0 6A A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000245DBA55A60, 16 bytes long.
 Data: <&#200;j&#165;&#219;E           > C8 6A A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000245DBA55A10, 16 bytes long.
 Data: < j&#165;&#219;E           > A0 6A A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000245DBA54FF0, 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 0x00000245DBA55FB0, 16 bytes long.
 Data: <x &#163;&#219;E           > 78 E8 A3 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000245DBA54800, 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 0x00000245DBA559C0, 16 bytes long.
 Data: <P &#163;&#219;E           > 50 E8 A3 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000245DBA561E0, 16 bytes long.
 Data: <( &#163;&#219;E           > 28 E8 A3 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000245DBA55C40, 16 bytes long.
 Data: <  &#163;&#219;E           > 00 E8 A3 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000245DBA55CE0, 16 bytes long.
 Data: <&#216; &#163;&#219;E           > D8 E7 A3 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000245DBA55D30, 16 bytes long.
 Data: <&#176; &#163;&#219;E           > B0 E7 A3 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000245DBA55B00, 16 bytes long.
 Data: <  &#163;&#219;E           > 88 E7 A3 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000245DBA54A40, 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 0x00000245DBA56140, 16 bytes long.
 Data: <` &#163;&#219;E           > 60 E7 A3 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000245DBA3E760, 320 bytes long.
 Data: <@a&#165;&#219;E   @J&#165;&#219;E   > 40 61 A5 DB 45 02 00 00 40 4A A5 DB 45 02 00 00 
{271} normal block at 0x00000245DBA55970, 16 bytes long.
 Data: < j&#165;&#219;E           > 80 6A A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000245DBA55F60, 16 bytes long.
 Data: <Xj&#165;&#219;E           > 58 6A A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000245DBA54AA0, 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 0x00000245DBA56320, 16 bytes long.
 Data: <0j&#165;&#219;E           > 30 6A A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000245DBA54080, 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 0x00000245DBA55E70, 16 bytes long.
 Data: <xi&#165;&#219;E           > 78 69 A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000245DBA56500, 16 bytes long.
 Data: <Pi&#165;&#219;E           > 50 69 A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000245DBA562D0, 16 bytes long.
 Data: <(i&#165;&#219;E           > 28 69 A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000245DBA55880, 16 bytes long.
 Data: < i&#165;&#219;E           > 00 69 A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000245DBA55920, 16 bytes long.
 Data: <&#216;h&#165;&#219;E           > D8 68 A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000245DBA564B0, 16 bytes long.
 Data: <&#176;h&#165;&#219;E           > B0 68 A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000245DBA55D80, 16 bytes long.
 Data: <&#192;M&#165;&#219;E           > C0 4D A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000245DBA54DC0, 40 bytes long.
 Data: < ]&#165;&#219;E    &#186;&#172;&#221;E   > 80 5D A5 DB 45 02 00 00 00 BA AC DD 45 02 00 00 
{257} normal block at 0x00000245DBA56780, 16 bytes long.
 Data: < h&#165;&#219;E           > 90 68 A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000245DBA55EC0, 16 bytes long.
 Data: <hh&#165;&#219;E           > 68 68 A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000245DBA54680, 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 0x00000245DBA558D0, 16 bytes long.
 Data: <@h&#165;&#219;E           > 40 68 A5 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000245DBA56840, 992 bytes long.
 Data: <&#208;X&#165;&#219;E    F&#165;&#219;E   > D0 58 A5 DB 45 02 00 00 80 46 A5 DB 45 02 00 00 
{89} normal block at 0x00000245DBA53CC0, 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 0x00000245DBA4F200, 16 bytes long.
 Data: < &#213;&#163;&#219;E           > 10 D5 A3 DB 45 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000245DBA3D510, 40 bytes long.
 Data: <  &#164;&#219;E   &#192;<&#165;&#219;E   > 00 F2 A4 DB 45 02 00 00 C0 3C A5 DB 45 02 00 00 
{64} normal block at 0x00000245DBA4F390, 16 bytes long.
 Data: <   &#214;            > 80 EA 9D D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000245DBA4F340, 16 bytes long.
 Data: <@  &#214;            > 40 E9 9D D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000245DBA4F480, 16 bytes long.
 Data: < W &#214;            > F8 57 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000245DBA4F110, 16 bytes long.
 Data: <&#216;W &#214;            > D8 57 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000245DBA4F1B0, 16 bytes long.
 Data: <P  &#214;            > 50 04 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000245DBA4F9D0, 16 bytes long.
 Data: <0  &#214;            > 30 04 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000245DBA4EEE0, 16 bytes long.
 Data: <   &#214;            > E0 02 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000245DBA4F3E0, 16 bytes long.
 Data: <   &#214;            > 10 04 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000245DBA4FBB0, 16 bytes long.
 Data: <p  &#214;            > 70 04 9A D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000245DBA4ED50, 16 bytes long.
 Data: < &#192; &#214;            > 18 C0 98 D6 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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