Task 38686844

Name test_330-GPUGRID_TEST_ATM_40STEP_20261023-37-40-RND7725_0
Workunit 31628253
Created 28 Oct 2026, 4:39:58 UTC
Sent 28 Oct 2026, 4:40:00 UTC
Report deadline 2 Nov 2026, 4:40:00 UTC
Received 28 Oct 2026, 7:14:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654590
Run time 1 hours 8 min 43 sec
CPU time 1 hours 2 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 20,317.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 723.34 MB
Peak swap size 6.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:07:14 (18316): wrapper (7.9.26016): starting
23:07:14 (18316): 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
23:07:19 (18316): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:07:19 (18316): 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\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 'C:\ProgramData\BOINC\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
00:14:20 (18316): C:/Windows/system32/cmd.exe exited; CPU time 3759.625000
00:14:20 (18316): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 64580171 bytes.
Dumping objects ->
{3835449} normal block at 0x0000023D44162CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x0000023D424B44E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000023D424B4BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835416} normal block at 0x0000023D424B49B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835405} normal block at 0x0000023D424B4A20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835374} normal block at 0x0000023D4408CAD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835363} normal block at 0x0000023D4250D600, 140 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) : {3835360} normal block at 0x0000023D424AF7F0, 8 bytes long.
 Data: <  AB=   > 00 00 41 42 3D 02 00 00 
{3834646} normal block at 0x0000023D4250D460, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000023D424B01A0, 8 bytes long.
 Data: <&#192;  D=   > C0 17 16 44 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023D424B1160, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D424A5FE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000023D424B5D30, 16 bytes long.
 Data: <&#200;SKB=           > C8 53 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D424B5790, 16 bytes long.
 Data: <&#160;SKB=           > A0 53 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D424AEB20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000023D424B5880, 16 bytes long.
 Data: <xSKB=           > 78 53 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D424B55B0, 16 bytes long.
 Data: <PSKB=           > 50 53 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023D424B5C90, 16 bytes long.
 Data: <(SKB=           > 28 53 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D424B6320, 16 bytes long.
 Data: < SKB=           > 00 53 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023D424B4710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000023D424B5740, 16 bytes long.
 Data: <&#248;&#142;JB=           > F8 8E 4A 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D424AE9A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000023D424B60A0, 16 bytes long.
 Data: <&#208;&#142;JB=           > D0 8E 4A 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D424B6050, 16 bytes long.
 Data: <&#168;&#142;JB=           > A8 8E 4A 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D424B61E0, 16 bytes long.
 Data: < &#142;JB=           > 80 8E 4A 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D424B5830, 16 bytes long.
 Data: <X&#142;JB=           > 58 8E 4A 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023D424B5CE0, 16 bytes long.
 Data: <0&#142;JB=           > 30 8E 4A 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D424B5560, 16 bytes long.
 Data: < &#142;JB=           > 08 8E 4A 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023D424AE6A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000023D424B5E70, 16 bytes long.
 Data: <&#224; JB=           > E0 8D 4A 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D424A8DE0, 320 bytes long.
 Data: <p^KB=   &#160;&#230;JB=   > 70 5E 4B 42 3D 02 00 00 A0 E6 4A 42 3D 02 00 00 
{272} normal block at 0x0000023D424B6000, 16 bytes long.
 Data: <&#224;RKB=           > E0 52 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D424B6460, 16 bytes long.
 Data: <&#184;RKB=           > B8 52 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023D424AE760, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000023D424B56A0, 16 bytes long.
 Data: < RKB=           > 90 52 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D424AF000, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000023D424B6230, 16 bytes long.
 Data: <&#216;QKB=           > D8 51 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D424B6280, 16 bytes long.
 Data: <&#176;QKB=           > B0 51 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D424B5A10, 16 bytes long.
 Data: < QKB=           > 88 51 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023D424B0060, 16 bytes long.
 Data: <`QKB=           > 60 51 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D424AFC00, 16 bytes long.
 Data: <8QKB=           > 38 51 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D424AFB60, 16 bytes long.
 Data: < QKB=           > 10 51 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023D424AFA70, 16 bytes long.
 Data: <PEKB=           > 50 45 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D424B4550, 40 bytes long.
 Data: <p&#250;JB=   &#208;&#202; D=   > 70 FA 4A 42 3D 02 00 00 D0 CA 08 44 3D 02 00 00 
{258} normal block at 0x0000023D424B0420, 16 bytes long.
 Data: <&#240;PKB=           > F0 50 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023D424AFAC0, 16 bytes long.
 Data: <&#200;PKB=           > C8 50 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023D424AF1E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000023D424B03D0, 16 bytes long.
 Data: <&#160;PKB=           > A0 50 4B 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023D424B50A0, 992 bytes long.
 Data: <&#208; KB=   &#224;&#241;JB=   > D0 03 4B 42 3D 02 00 00 E0 F1 4A 42 3D 02 00 00 
{90} normal block at 0x0000023D424AEC40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000023D424AF4D0, 16 bytes long.
 Data: <&#160;&#198;IB=           > A0 C6 49 42 3D 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000023D4249C6A0, 40 bytes long.
 Data: <&#208;&#244;JB=   @&#236;JB=   > D0 F4 4A 42 3D 02 00 00 40 EC 4A 42 3D 02 00 00 
{67} normal block at 0x0000023D424AF570, 16 bytes long.
 Data: < &#234; z&#246;           > 80 EA 10 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D424AFA20, 16 bytes long.
 Data: <@&#233; z&#246;           > 40 E9 10 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D424AF7A0, 16 bytes long.
 Data: <&#248;W z&#246;           > F8 57 0D 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D424AFE80, 16 bytes long.
 Data: <&#216;W z&#246;           > D8 57 0D 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D424B0100, 16 bytes long.
 Data: <P  z&#246;           > 50 04 0D 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D424AF750, 16 bytes long.
 Data: <0  z&#246;           > 30 04 0D 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D424AF700, 16 bytes long.
 Data: <&#224;  z&#246;           > E0 02 0D 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023D424AF610, 16 bytes long.
 Data: <   z&#246;           > 10 04 0D 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023D424B0150, 16 bytes long.
 Data: <p  z&#246;           > 70 04 0D 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023D424AFF20, 16 bytes long.
 Data: < &#192; z&#246;           > 18 C0 0B 7A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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