Task 38664835

Name test_868-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8138_0
Workunit 31607960
Created 25 Oct 2026, 0:14:55 UTC
Sent 25 Oct 2026, 0:15:05 UTC
Report deadline 30 Oct 2026, 0:15:05 UTC
Received 25 Oct 2026, 2:31:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618719
Run time 2 hours 1 min 14 sec
CPU time 1 hours 54 min 14 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,538.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.24 MB
Peak swap size 2.20 GB
Peak disk usage 3.11 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:33:11 (3312): wrapper (7.9.26016): starting
02:33:11 (3312): 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
02:33:14 (3312): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:33:14 (3312): 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\1\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\1\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
03:29:49 (3312): C:/Windows/system32/cmd.exe exited; CPU time 6854.640625
03:29:49 (3312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 73040625 bytes.
Dumping objects ->
{3835251} normal block at 0x00000192A50C1910, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000192A50C10C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000192A50C1D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000192A50C1C20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x00000192A50C16E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x00000192A51CBA60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x00000192A52B27E0, 145 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) : {3835162} normal block at 0x00000192A3750690, 8 bytes long.
 Data: <  o&#163;&#146;   > 00 00 6F A3 92 01 00 00 
{3834548} normal block at 0x00000192A52B2570, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x00000192A3750730, 8 bytes long.
 Data: <&#208;&#232;&#130;&#163;&#146;   > D0 E8 82 A3 92 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000192A3750B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000192A3738F10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x00000192A37466C0, 16 bytes long.
 Data: <X!u&#163;&#146;           > 58 21 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000192A3746350, 16 bytes long.
 Data: <0!u&#163;&#146;           > 30 21 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000192A374C520, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x00000192A3746300, 16 bytes long.
 Data: < !u&#163;&#146;           > 08 21 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000192A3745C70, 16 bytes long.
 Data: <&#224; u&#163;&#146;           > E0 20 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000192A3745CC0, 16 bytes long.
 Data: <&#184; u&#163;&#146;           > B8 20 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000192A3746BC0, 16 bytes long.
 Data: <  u&#163;&#146;           > 90 20 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000192A374ADF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x00000192A3746620, 16 bytes long.
 Data: <x&#189;t&#163;&#146;           > 78 BD 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000192A374CA00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x00000192A37462B0, 16 bytes long.
 Data: <P&#189;t&#163;&#146;           > 50 BD 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000192A37465D0, 16 bytes long.
 Data: <(&#189;t&#163;&#146;           > 28 BD 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000192A3746AD0, 16 bytes long.
 Data: < &#189;t&#163;&#146;           > 00 BD 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000192A37460D0, 16 bytes long.
 Data: <&#216;&#188;t&#163;&#146;           > D8 BC 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000192A37506E0, 16 bytes long.
 Data: <&#176;&#188;t&#163;&#146;           > B0 BC 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000192A3750460, 16 bytes long.
 Data: < &#188;t&#163;&#146;           > 88 BC 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000192A374C760, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000192A3750640, 16 bytes long.
 Data: <`&#188;t&#163;&#146;           > 60 BC 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000192A374BC60, 320 bytes long.
 Data: <@ u&#163;&#146;   `&#199;t&#163;&#146;   > 40 06 75 A3 92 01 00 00 60 C7 74 A3 92 01 00 00 
{268} normal block at 0x00000192A3750410, 16 bytes long.
 Data: <p u&#163;&#146;           > 70 20 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000192A3750230, 16 bytes long.
 Data: <H u&#163;&#146;           > 48 20 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000192A374CE80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x00000192A37502D0, 16 bytes long.
 Data: <  u&#163;&#146;           > 20 20 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000192A374C7C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000192A3750280, 16 bytes long.
 Data: <h u&#163;&#146;           > 68 1F 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000192A3750820, 16 bytes long.
 Data: <@ u&#163;&#146;           > 40 1F 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000192A3750960, 16 bytes long.
 Data: <  u&#163;&#146;           > 18 1F 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000192A37504B0, 16 bytes long.
 Data: <&#240; u&#163;&#146;           > F0 1E 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000192A37505F0, 16 bytes long.
 Data: <&#200; u&#163;&#146;           > C8 1E 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000192A37507D0, 16 bytes long.
 Data: <&#160; u&#163;&#146;           > A0 1E 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000192A3750910, 16 bytes long.
 Data: <&#176;&#175;t&#163;&#146;           > B0 AF 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000192A374AFB0, 40 bytes long.
 Data: < 	u&#163;&#146;   `&#186; &#165;&#146;   > 10 09 75 A3 92 01 00 00 60 BA 1C A5 92 01 00 00 
{254} normal block at 0x00000192A37503C0, 16 bytes long.
 Data: <  u&#163;&#146;           > 80 1E 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000192A3750870, 16 bytes long.
 Data: <X u&#163;&#146;           > 58 1E 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000192A374C160, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x00000192A37505A0, 16 bytes long.
 Data: <0 u&#163;&#146;           > 30 1E 75 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000192A3751E30, 992 bytes long.
 Data: <&#160; u&#163;&#146;   `&#193;t&#163;&#146;   > A0 05 75 A3 92 01 00 00 60 C1 74 A3 92 01 00 00 
{86} normal block at 0x00000192A374C040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000192A3746210, 16 bytes long.
 Data: < &#176;t&#163;&#146;           > 90 B0 74 A3 92 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000192A374B090, 40 bytes long.
 Data: < bt&#163;&#146;   @&#192;t&#163;&#146;   > 10 62 74 A3 92 01 00 00 40 C0 74 A3 92 01 00 00 
{63} normal block at 0x00000192A3746030, 16 bytes long.
 Data: < &#234;&#154;&#165;&#246;           > 80 EA 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000192A3745EA0, 16 bytes long.
 Data: <@&#233;&#154;&#165;&#246;           > 40 E9 9A A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000192A3745D10, 16 bytes long.
 Data: <&#248;W&#151;&#165;&#246;           > F8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000192A37464E0, 16 bytes long.
 Data: <&#216;W&#151;&#165;&#246;           > D8 57 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000192A3746710, 16 bytes long.
 Data: <P &#151;&#165;&#246;           > 50 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000192A3746490, 16 bytes long.
 Data: <0 &#151;&#165;&#246;           > 30 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000192A3745F40, 16 bytes long.
 Data: <&#224; &#151;&#165;&#246;           > E0 02 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000192A37468A0, 16 bytes long.
 Data: <  &#151;&#165;&#246;           > 10 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000192A3745EF0, 16 bytes long.
 Data: <p &#151;&#165;&#246;           > 70 04 97 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000192A3746440, 16 bytes long.
 Data: < &#192;&#149;&#165;&#246;           > 18 C0 95 A5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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