Task 38698823

Name test_437-GPUGRID_TEST_ATM_40STEP_20261023-24-40-RND2056_1
Workunit 31631428
Created 3 Nov 2026, 3:40:50 UTC
Sent 3 Nov 2026, 3:40:55 UTC
Report deadline 8 Nov 2026, 3:40:55 UTC
Received 3 Nov 2026, 4:07:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637164
Run time 25 min 54 sec
CPU time 25 min 5 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,356.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 794.38 MB
Peak swap size 25.12 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:42:11 (26704): wrapper (7.9.26016): starting
21:42:11 (26704): 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
21:42:12 (26704): Library/usr/bin/tar.exe exited; CPU time 0.015625
21:42:12 (26704): 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\127\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\127\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: Exiting with failure status due to previous errors
22:07:00 (26704): C:/Windows/system32/cmd.exe exited; CPU time 1505.500000
22:07:00 (26704): 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: 41511291 bytes.
Dumping objects ->
{3835321} normal block at 0x000001B0CFF75870, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000001B0CFF761A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x000001B0CFF762F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835288} normal block at 0x000001B0CFF76590, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835277} normal block at 0x000001B0CFF75800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835246} normal block at 0x000001B0CFF7D280, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001B0CFFDED60, 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) : {3835232} normal block at 0x000001B0CE040070, 8 bytes long.
 Data: <   &#206;&#176;   > 00 00 01 CE B0 01 00 00 
{3834580} normal block at 0x000001B0CFFDF230, 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 0x000001B0CE040430, 8 bytes long.
 Data: <&#176;R &#208;&#176;   > B0 52 02 D0 B0 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001B0CE036780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B0CE037AC0, 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 0x000001B0CE045E80, 16 bytes long.
 Data: <Hi &#206;&#176;           > 48 69 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B0CE046470, 16 bytes long.
 Data: < i &#206;&#176;           > 20 69 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B0CE0409C0, 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 0x000001B0CE046420, 16 bytes long.
 Data: <&#248;h &#206;&#176;           > F8 68 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B0CE045CA0, 16 bytes long.
 Data: <&#208;h &#206;&#176;           > D0 68 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B0CE046380, 16 bytes long.
 Data: <&#168;h &#206;&#176;           > A8 68 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B0CE045890, 16 bytes long.
 Data: < h &#206;&#176;           > 80 68 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B0CE043E00, 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 0x000001B0CE046010, 16 bytes long.
 Data: <H&#250; &#206;&#176;           > 48 FA 02 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B0CE041620, 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 0x000001B0CE045E30, 16 bytes long.
 Data: < &#250; &#206;&#176;           > 20 FA 02 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B0CE0460B0, 16 bytes long.
 Data: <&#248;&#249; &#206;&#176;           > F8 F9 02 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B0CE045A70, 16 bytes long.
 Data: <&#208;&#249; &#206;&#176;           > D0 F9 02 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B0CE045A20, 16 bytes long.
 Data: <&#168;&#249; &#206;&#176;           > A8 F9 02 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B0CE045ED0, 16 bytes long.
 Data: < &#249; &#206;&#176;           > 80 F9 02 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B0CE046100, 16 bytes long.
 Data: <X&#249; &#206;&#176;           > 58 F9 02 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B0CE0410E0, 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 0x000001B0CE045980, 16 bytes long.
 Data: <0&#249; &#206;&#176;           > 30 F9 02 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B0CE02F930, 320 bytes long.
 Data: < Y &#206;&#176;   &#224;  &#206;&#176;   > 80 59 04 CE B0 01 00 00 E0 10 04 CE B0 01 00 00 
{277} normal block at 0x000001B0CE0463D0, 16 bytes long.
 Data: <`h &#206;&#176;           > 60 68 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B0CE045DE0, 16 bytes long.
 Data: <8h &#206;&#176;           > 38 68 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B0CE041500, 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 0x000001B0CE0459D0, 16 bytes long.
 Data: < h &#206;&#176;           > 10 68 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B0CE041740, 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 0x000001B0CE0462E0, 16 bytes long.
 Data: <Xg &#206;&#176;           > 58 67 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B0CE046290, 16 bytes long.
 Data: <0g &#206;&#176;           > 30 67 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B0CE045D90, 16 bytes long.
 Data: < g &#206;&#176;           > 08 67 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B0CE0456B0, 16 bytes long.
 Data: <&#224;f &#206;&#176;           > E0 66 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B0CE045B60, 16 bytes long.
 Data: <&#184;f &#206;&#176;           > B8 66 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B0CE046150, 16 bytes long.
 Data: < f &#206;&#176;           > 90 66 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B0CE045FC0, 16 bytes long.
 Data: < = &#206;&#176;           > 20 3D 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B0CE043D20, 40 bytes long.
 Data: <&#192;_ &#206;&#176;    &#210;&#247;&#207;&#176;   > C0 5F 04 CE B0 01 00 00 80 D2 F7 CF B0 01 00 00 
{263} normal block at 0x000001B0CE046060, 16 bytes long.
 Data: <pf &#206;&#176;           > 70 66 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B0CE046330, 16 bytes long.
 Data: <Hf &#206;&#176;           > 48 66 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B0CE040AE0, 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 0x000001B0CE045F20, 16 bytes long.
 Data: < f &#206;&#176;           > 20 66 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B0CE046620, 992 bytes long.
 Data: < _ &#206;&#176;   &#224;  &#206;&#176;   > 20 5F 04 CE B0 01 00 00 E0 0A 04 CE B0 01 00 00 
{95} normal block at 0x000001B0CE0411A0, 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 0x000001B0CE03FF30, 16 bytes long.
 Data: <&#176;< &#206;&#176;           > B0 3C 04 CE B0 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001B0CE043CB0, 40 bytes long.
 Data: <0&#255; &#206;&#176;   &#160;  &#206;&#176;   > 30 FF 03 CE B0 01 00 00 A0 11 04 CE B0 01 00 00 
{72} normal block at 0x000001B0CE040700, 16 bytes long.
 Data: < &#234; =&#246;           > 80 EA 13 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B0CE040020, 16 bytes long.
 Data: <@&#233; =&#246;           > 40 E9 13 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B0CE03FFD0, 16 bytes long.
 Data: <&#248;W =&#246;           > F8 57 10 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B0CE0407A0, 16 bytes long.
 Data: <&#216;W =&#246;           > D8 57 10 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B0CE040390, 16 bytes long.
 Data: <P  =&#246;           > 50 04 10 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B0CE03F990, 16 bytes long.
 Data: <0  =&#246;           > 30 04 10 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B0CE03F8F0, 16 bytes long.
 Data: <&#224;  =&#246;           > E0 02 10 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B0CE03F940, 16 bytes long.
 Data: <   =&#246;           > 10 04 10 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B0CE040520, 16 bytes long.
 Data: <p  =&#246;           > 70 04 10 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B0CE040480, 16 bytes long.
 Data: < &#192; =&#246;           > 18 C0 0E 3D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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