Task 38686286

Name test_453-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND3777_0
Workunit 31627722
Created 28 Oct 2026, 1:42:35 UTC
Sent 28 Oct 2026, 1:42:43 UTC
Report deadline 2 Nov 2026, 1:42:43 UTC
Received 28 Oct 2026, 3:44:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 39 min 18 sec
CPU time 39 min 10 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 715.75 MB
Peak swap size 9.88 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:05:01 (26372): wrapper (7.9.26016): starting
03:05:01 (26372): 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
03:05:02 (26372): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:05:02 (26372): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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
03:43:11 (26372): C:/Windows/system32/cmd.exe exited; CPU time 2350.671875
03:43:11 (26372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 36587113 bytes.
Dumping objects ->
{3835248} normal block at 0x00000176DFF8CAE0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835237} normal block at 0x00000176E0025DB0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835226} normal block at 0x00000176E0025F90, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835215} normal block at 0x00000176E0026470, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835204} normal block at 0x00000176E0026350, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835173} normal block at 0x00000176DFF8C530, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835162} normal block at 0x00000176DE2D9A00, 200 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) : {3835159} normal block at 0x00000176DE2D6FD0, 8 bytes long.
 Data: <  &&#222;v   > 00 00 26 DE 76 01 00 00 
{3834561} normal block at 0x00000176DE2D8E50, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x00000176DE2D74D0, 8 bytes long.
 Data: <&#176;&#156; &#224;v   > B0 9C 02 E0 76 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000176DE2E1890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000176DE2DD120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000176DE2E32D0, 16 bytes long.
 Data: < @.&#222;v           > 08 40 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000176DE2E2A60, 16 bytes long.
 Data: <&#224;?.&#222;v           > E0 3F 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000176DE2DC6A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000176DE2E3320, 16 bytes long.
 Data: <&#184;?.&#222;v           > B8 3F 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000176DE2E3230, 16 bytes long.
 Data: < ?.&#222;v           > 90 3F 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000176DE2E2EC0, 16 bytes long.
 Data: <h?.&#222;v           > 68 3F 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000176DE2E2B50, 16 bytes long.
 Data: <@?.&#222;v           > 40 3F 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000176DE2DDA80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000176DE2E29C0, 16 bytes long.
 Data: <&#216;&#190;,&#222;v           > D8 BE 2C DE 76 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000176DE2DC640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000176DE2E3820, 16 bytes long.
 Data: <&#176;&#190;,&#222;v           > B0 BE 2C DE 76 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000176DE2E3550, 16 bytes long.
 Data: < &#190;,&#222;v           > 88 BE 2C DE 76 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000176DE2E3190, 16 bytes long.
 Data: <`&#190;,&#222;v           > 60 BE 2C DE 76 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000176DE2E2FB0, 16 bytes long.
 Data: <8&#190;,&#222;v           > 38 BE 2C DE 76 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000176DE2E2E20, 16 bytes long.
 Data: < &#190;,&#222;v           > 10 BE 2C DE 76 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000176DE2E37D0, 16 bytes long.
 Data: <&#232;&#189;,&#222;v           > E8 BD 2C DE 76 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000176DE2DB920, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000176DE2E3500, 16 bytes long.
 Data: <&#192;&#189;,&#222;v           > C0 BD 2C DE 76 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000176DE2CBDC0, 320 bytes long.
 Data: < 5.&#222;v    &#185;-&#222;v   > 00 35 2E DE 76 01 00 00 20 B9 2D DE 76 01 00 00 
{276} normal block at 0x00000176DE2E2A10, 16 bytes long.
 Data: < ?.&#222;v           > 20 3F 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000176DE2E3780, 16 bytes long.
 Data: <&#248;>.&#222;v           > F8 3E 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000176DE2DBE60, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000176DE2E3730, 16 bytes long.
 Data: <&#208;>.&#222;v           > D0 3E 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000176DE2DBF80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000176DE2E2C40, 16 bytes long.
 Data: < >.&#222;v           > 18 3E 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000176DE2E30F0, 16 bytes long.
 Data: <&#240;=.&#222;v           > F0 3D 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000176DE2E2C90, 16 bytes long.
 Data: <&#200;=.&#222;v           > C8 3D 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000176DE2E30A0, 16 bytes long.
 Data: <&#160;=.&#222;v           > A0 3D 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000176DE2E2CE0, 16 bytes long.
 Data: <x=.&#222;v           > 78 3D 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000176DE2E3280, 16 bytes long.
 Data: <P=.&#222;v           > 50 3D 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000176DE2E2BA0, 16 bytes long.
 Data: <&#160;&#217;-&#222;v           > A0 D9 2D DE 76 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000176DE2DD9A0, 40 bytes long.
 Data: <&#160;+.&#222;v   0&#197;&#248;&#223;v   > A0 2B 2E DE 76 01 00 00 30 C5 F8 DF 76 01 00 00 
{262} normal block at 0x00000176DE2E36E0, 16 bytes long.
 Data: <0=.&#222;v           > 30 3D 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000176DE2E2DD0, 16 bytes long.
 Data: < =.&#222;v           > 08 3D 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000176DE2DBC20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000176DE2E2D30, 16 bytes long.
 Data: <&#224;<.&#222;v           > E0 3C 2E DE 76 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000176DE2E3CE0, 992 bytes long.
 Data: <0-.&#222;v    &#188;-&#222;v   > 30 2D 2E DE 76 01 00 00 20 BC 2D DE 76 01 00 00 
{94} normal block at 0x00000176DE2DBCE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000176DE2D6990, 16 bytes long.
 Data: <0&#217;-&#222;v           > 30 D9 2D DE 76 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000176DE2DD930, 40 bytes long.
 Data: < i-&#222;v   &#224;&#188;-&#222;v   > 90 69 2D DE 76 01 00 00 E0 BC 2D DE 76 01 00 00 
{71} normal block at 0x00000176DE2D7610, 16 bytes long.
 Data: < &#234;#c&#247;           > 80 EA 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000176DE2D75C0, 16 bytes long.
 Data: <@&#233;#c&#247;           > 40 E9 23 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000176DE2D6E40, 16 bytes long.
 Data: <&#248;W c&#247;           > F8 57 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000176DE2D6AD0, 16 bytes long.
 Data: <&#216;W c&#247;           > D8 57 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000176DE2D7430, 16 bytes long.
 Data: <P  c&#247;           > 50 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000176DE2D72A0, 16 bytes long.
 Data: <0  c&#247;           > 30 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000176DE2D7890, 16 bytes long.
 Data: <&#224;  c&#247;           > E0 02 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000176DE2D7520, 16 bytes long.
 Data: <   c&#247;           > 10 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000176DE2D7660, 16 bytes long.
 Data: <p  c&#247;           > 70 04 20 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000176DE2D7480, 16 bytes long.
 Data: < &#192; c&#247;           > 18 C0 1E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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