Task 38668890

Name test_856-GPUGRID_TEST_ATM_40STEP_20261023-12-40-RND1298_0
Workunit 31611309
Created 25 Oct 2026, 13:03:21 UTC
Sent 25 Oct 2026, 13:03:25 UTC
Report deadline 30 Oct 2026, 13:03:25 UTC
Received 25 Oct 2026, 13:33:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631621
Run time 22 min 19 sec
CPU time 22 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 35,915.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 727.12 MB
Peak swap size 11.46 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:10:28 (18928): wrapper (7.9.26016): starting
08:10:28 (18928): 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
08:10:29 (18928): Library/usr/bin/tar.exe exited; CPU time 50.031250
08:10:29 (18928): 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\14\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\14\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
08:32:33 (18928): C:/Windows/system32/cmd.exe exited; CPU time 1289.656250
08:32:33 (18928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 25375781 bytes.
Dumping objects ->
{3835207} normal block at 0x0000026BB70D99C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x0000026BB70D9800, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000026BB70D9560, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835174} normal block at 0x0000026BB70D96B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000026BB70D9480, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835132} normal block at 0x0000026BB8E8A660, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x0000026BB70AC910, 8 bytes long.
 Data: <  a&#183;k   > 00 00 61 B7 6B 02 00 00 
{3833961} normal block at 0x0000026BB70AC8C0, 8 bytes long.
 Data: <p&#227;&#208;&#184;k   > 70 E3 D0 B8 6B 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000026BB70A5FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000026BB70ADB30, 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 0x0000026BB70B2E40, 16 bytes long.
 Data: < ? &#183;k           > 88 3F 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026BB70B37F0, 16 bytes long.
 Data: <`? &#183;k           > 60 3F 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000026BB70AEA20, 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 0x0000026BB70B28A0, 16 bytes long.
 Data: <8? &#183;k           > 38 3F 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026BB70B33E0, 16 bytes long.
 Data: < ? &#183;k           > 10 3F 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000026BB70B2C60, 16 bytes long.
 Data: <&#232;> &#183;k           > E8 3E 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026BB70B31B0, 16 bytes long.
 Data: <&#192;> &#183;k           > C0 3E 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026BB70B1050, 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 0x0000026BB70B3390, 16 bytes long.
 Data: < &#184;	&#183;k           > 08 B8 09 B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026BB70AE8A0, 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 0x0000026BB70B2DF0, 16 bytes long.
 Data: <&#224;&#183;	&#183;k           > E0 B7 09 B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000026BB70B34D0, 16 bytes long.
 Data: <&#184;&#183;	&#183;k           > B8 B7 09 B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026BB70B2B70, 16 bytes long.
 Data: < &#183;	&#183;k           > 90 B7 09 B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026BB70B3340, 16 bytes long.
 Data: <h&#183;	&#183;k           > 68 B7 09 B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026BB70B2F30, 16 bytes long.
 Data: <@&#183;	&#183;k           > 40 B7 09 B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026BB70B2990, 16 bytes long.
 Data: < &#183;	&#183;k           > 18 B7 09 B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026BB70ADF40, 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 0x0000026BB70B2D50, 16 bytes long.
 Data: <&#240;&#182;	&#183;k           > F0 B6 09 B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026BB709B6F0, 320 bytes long.
 Data: <P- &#183;k   @&#223; &#183;k   > 50 2D 0B B7 6B 02 00 00 40 DF 0A B7 6B 02 00 00 
{276} normal block at 0x0000026BB70B2EE0, 16 bytes long.
 Data: <&#160;> &#183;k           > A0 3E 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026BB70B3160, 16 bytes long.
 Data: <x> &#183;k           > 78 3E 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026BB70ADEE0, 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 0x0000026BB70B30C0, 16 bytes long.
 Data: <P> &#183;k           > 50 3E 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026BB70AE0C0, 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 0x0000026BB70B35C0, 16 bytes long.
 Data: < = &#183;k           > 98 3D 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026BB70B2B20, 16 bytes long.
 Data: <p= &#183;k           > 70 3D 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000026BB70B2F80, 16 bytes long.
 Data: <H= &#183;k           > 48 3D 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026BB70B2E90, 16 bytes long.
 Data: < = &#183;k           > 20 3D 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026BB70B3570, 16 bytes long.
 Data: <&#248;< &#183;k           > F8 3C 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026BB70B2DA0, 16 bytes long.
 Data: <&#208;< &#183;k           > D0 3C 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026BB70B37A0, 16 bytes long.
 Data: <P  &#183;k           > 50 17 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026BB70B1750, 40 bytes long.
 Data: <&#160;7 &#183;k   `&#166;&#232;&#184;k   > A0 37 0B B7 6B 02 00 00 60 A6 E8 B8 6B 02 00 00 
{262} normal block at 0x0000026BB70B3700, 16 bytes long.
 Data: <&#176;< &#183;k           > B0 3C 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026BB70B3250, 16 bytes long.
 Data: < < &#183;k           > 88 3C 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026BB70AE600, 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 0x0000026BB70B32F0, 16 bytes long.
 Data: <`< &#183;k           > 60 3C 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026BB70B3C60, 992 bytes long.
 Data: <&#240;2 &#183;k    &#230; &#183;k   > F0 32 0B B7 6B 02 00 00 00 E6 0A B7 6B 02 00 00 
{94} normal block at 0x0000026BB70AE780, 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 0x0000026BB70ACC80, 16 bytes long.
 Data: <&#176;  &#183;k           > B0 14 0B B7 6B 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000026BB70B14B0, 40 bytes long.
 Data: < &#204; &#183;k    &#231; &#183;k   > 80 CC 0A B7 6B 02 00 00 80 E7 0A B7 6B 02 00 00 
{71} normal block at 0x0000026BB70AC0A0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 90 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000026BB70ACA00, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 90 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000026BB70AC000, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 8D 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026BB70AC5F0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 8D 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026BB70ACA50, 16 bytes long.
 Data: <P   &#246;           > 50 04 8D 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026BB70ABF10, 16 bytes long.
 Data: <0   &#246;           > 30 04 8D 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026BB70ABFB0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 8D 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026BB70AC500, 16 bytes long.
 Data: <    &#246;           > 10 04 8D 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026BB70AC5A0, 16 bytes long.
 Data: <p   &#246;           > 70 04 8D 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026BB70AC9B0, 16 bytes long.
 Data: < &#192;&#139; &#246;           > 18 C0 8B 1D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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