Task 38660374

Name test_948-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND1791_0
Workunit 31603887
Created 24 Oct 2026, 14:04:09 UTC
Sent 24 Oct 2026, 14:13:44 UTC
Report deadline 29 Oct 2026, 14:13:44 UTC
Received 25 Oct 2026, 0:48:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 1 hours 15 min 46 sec
CPU time 1 hours 10 min 11 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,210.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.88 MB
Peak swap size 12.91 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:33:59 (9672): wrapper (7.9.26016): starting
16:33:59 (9672): 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
16:34:04 (9672): Library/usr/bin/tar.exe exited; CPU time 0.031250
16:34:04 (9672): 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\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 'C:\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
17:48:21 (9672): C:/Windows/system32/cmd.exe exited; CPU time 4210.968750
17:48:21 (9672): 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: 56397131 bytes.
Dumping objects ->
{3835553} normal block at 0x000001731EAC4720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835542} normal block at 0x000001731EAC4640, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x000001731EAC4560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835520} normal block at 0x000001731EAC42C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x000001731EAC4330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835478} normal block at 0x00000173208A3C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835467} normal block at 0x00000173208BD7E0, 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) : {3835464} normal block at 0x000001731EABDF30, 8 bytes long.
 Data: <  &#255; s   > 00 00 FF 1E 73 01 00 00 
{3834683} normal block at 0x00000173208BD9F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001731EABE4D0, 8 bytes long.
 Data: <&#160;&#234;{ s   > A0 EA 7B 20 73 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001731EAC0400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001731EAB54F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001731EAC4F70, 16 bytes long.
 Data: <&#248;]&#172; s           > F8 5D AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001731EAC59C0, 16 bytes long.
 Data: <&#208;]&#172; s           > D0 5D AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001731EABECD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001731EAC5650, 16 bytes long.
 Data: <&#168;]&#172; s           > A8 5D AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001731EAC53D0, 16 bytes long.
 Data: < ]&#172; s           > 80 5D AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001731EAC5830, 16 bytes long.
 Data: <X]&#172; s           > 58 5D AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001731EAC5420, 16 bytes long.
 Data: <0]&#172; s           > 30 5D AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001731EAC43A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001731EAC4D90, 16 bytes long.
 Data: <&#232;&#180;&#170; s           > E8 B4 AA 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001731EABF930, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001731EAC5380, 16 bytes long.
 Data: <&#192;&#180;&#170; s           > C0 B4 AA 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001731EAC52E0, 16 bytes long.
 Data: < &#180;&#170; s           > 98 B4 AA 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001731EAC4D40, 16 bytes long.
 Data: <p&#180;&#170; s           > 70 B4 AA 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001731EAC5100, 16 bytes long.
 Data: <H&#180;&#170; s           > 48 B4 AA 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001731EAC5600, 16 bytes long.
 Data: < &#180;&#170; s           > 20 B4 AA 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001731EAC50B0, 16 bytes long.
 Data: <&#248;&#179;&#170; s           > F8 B3 AA 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001731EABF5D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001731EAC5A10, 16 bytes long.
 Data: <&#208;&#179;&#170; s           > D0 B3 AA 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001731EAAB3D0, 320 bytes long.
 Data: < Z&#172; s   &#208;&#245;&#171; s   > 10 5A AC 1E 73 01 00 00 D0 F5 AB 1E 73 01 00 00 
{273} normal block at 0x000001731EAC4CF0, 16 bytes long.
 Data: < ]&#172; s           > 10 5D AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001731EAC5560, 16 bytes long.
 Data: <&#232;\&#172; s           > E8 5C AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001731EABEC70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001731EAC5470, 16 bytes long.
 Data: <&#192;\&#172; s           > C0 5C AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001731EABF030, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001731EAC4ED0, 16 bytes long.
 Data: < \&#172; s           > 08 5C AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001731EAC5510, 16 bytes long.
 Data: <&#224;[&#172; s           > E0 5B AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001731EAC5290, 16 bytes long.
 Data: <&#184;[&#172; s           > B8 5B AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001731EAC4F20, 16 bytes long.
 Data: < [&#172; s           > 90 5B AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001731EAC4E80, 16 bytes long.
 Data: <h[&#172; s           > 68 5B AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001731EAC57E0, 16 bytes long.
 Data: <@[&#172; s           > 40 5B AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001731EAC55B0, 16 bytes long.
 Data: <&#208;E&#172; s           > D0 45 AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001731EAC45D0, 40 bytes long.
 Data: <&#176;U&#172; s    <&#138; s   > B0 55 AC 1E 73 01 00 00 80 3C 8A 20 73 01 00 00 
{259} normal block at 0x000001731EAC5920, 16 bytes long.
 Data: < [&#172; s           > 20 5B AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001731EAC4DE0, 16 bytes long.
 Data: <&#248;Z&#172; s           > F8 5A AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001731EABF630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001731EAC5970, 16 bytes long.
 Data: <&#208;Z&#172; s           > D0 5A AC 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001731EAC5AD0, 992 bytes long.
 Data: <pY&#172; s   0&#246;&#171; s   > 70 59 AC 1E 73 01 00 00 30 F6 AB 1E 73 01 00 00 
{91} normal block at 0x000001731EABF1B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001731EABDDF0, 16 bytes long.
 Data: <&#208;&#176;&#170; s           > D0 B0 AA 1E 73 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001731EAAB0D0, 40 bytes long.
 Data: <&#240;&#221;&#171; s   &#176;&#241;&#171; s   > F0 DD AB 1E 73 01 00 00 B0 F1 AB 1E 73 01 00 00 
{68} normal block at 0x000001731EABE0C0, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001731EABE250, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001731EABE750, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001731EABE020, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001731EABEAC0, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001731EABDEE0, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001731EABDFD0, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001731EABE610, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001731EABE200, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001731EABDCB0, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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