Task 38677175

Name test_441-GPUGRID_TEST_ATM_40STEP_20261023-13-40-RND3934_0
Workunit 31619057
Created 26 Oct 2026, 13:31:31 UTC
Sent 26 Oct 2026, 13:31:35 UTC
Report deadline 31 Oct 2026, 13:31:35 UTC
Received 26 Oct 2026, 15:15:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 602451
Run time 1 hours 42 min 49 sec
CPU time 1 hours 38 min 32 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,200.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.06 MB
Peak swap size 5.20 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
14:32:34 (19244): wrapper (7.9.26016): starting
14:32:34 (19244): 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
14:32:35 (19244): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:32:35 (19244): 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
16:15:34 (19244): C:/Windows/system32/cmd.exe exited; CPU time 5912.875000
16:15:34 (19244): 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: 99778639 bytes.
Dumping objects ->
{3835513} normal block at 0x000001A42E864F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000001A42E8650F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835491} normal block at 0x000001A42E864DE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835480} normal block at 0x000001A42E865010, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835469} normal block at 0x000001A42E865390, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835438} normal block at 0x000001A4305C9F40, 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) : {3835425} normal block at 0x000001A42E85F4B0, 8 bytes long.
 Data: <  &#210;.&#164;   > 00 00 D2 2E A4 01 00 00 
{3833967} normal block at 0x000001A42E85F050, 8 bytes long.
 Data: < Jb0&#164;   > 20 4A 62 30 A4 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A42E8611B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001A42E855A40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001A42E866210, 16 bytes long.
 Data: < g&#134;.&#164;           > 88 67 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001A42E865630, 16 bytes long.
 Data: <`g&#134;.&#164;           > 60 67 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001A42E85FAC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001A42E8659A0, 16 bytes long.
 Data: <8g&#134;.&#164;           > 38 67 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001A42E8661C0, 16 bytes long.
 Data: < g&#134;.&#164;           > 10 67 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001A42E866120, 16 bytes long.
 Data: <&#232;f&#134;.&#164;           > E8 66 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A42E865CC0, 16 bytes long.
 Data: <&#192;f&#134;.&#164;           > C0 66 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A42E864EC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001A42E866080, 16 bytes long.
 Data: <X&#182;&#132;.&#164;           > 58 B6 84 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A42E860600, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001A42E866170, 16 bytes long.
 Data: <0&#182;&#132;.&#164;           > 30 B6 84 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A42E866030, 16 bytes long.
 Data: < &#182;&#132;.&#164;           > 08 B6 84 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A42E865DB0, 16 bytes long.
 Data: <&#224;&#181;&#132;.&#164;           > E0 B5 84 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A42E865950, 16 bytes long.
 Data: <&#184;&#181;&#132;.&#164;           > B8 B5 84 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A42E8663A0, 16 bytes long.
 Data: < &#181;&#132;.&#164;           > 90 B5 84 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A42E865FE0, 16 bytes long.
 Data: <h&#181;&#132;.&#164;           > 68 B5 84 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001A42E8605A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001A42E865B80, 16 bytes long.
 Data: <@&#181;&#132;.&#164;           > 40 B5 84 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A42E84B540, 320 bytes long.
 Data: < [&#134;.&#164;   &#160; &#134;.&#164;   > 80 5B 86 2E A4 01 00 00 A0 05 86 2E A4 01 00 00 
{279} normal block at 0x000001A42E865AE0, 16 bytes long.
 Data: <&#160;f&#134;.&#164;           > A0 66 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A42E865810, 16 bytes long.
 Data: <xf&#134;.&#164;           > 78 66 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A42E85FBE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001A42E865F40, 16 bytes long.
 Data: <Pf&#134;.&#164;           > 50 66 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A42E85FDC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001A42E865540, 16 bytes long.
 Data: < e&#134;.&#164;           > 98 65 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A42E865D10, 16 bytes long.
 Data: <pe&#134;.&#164;           > 70 65 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A42E865EA0, 16 bytes long.
 Data: <He&#134;.&#164;           > 48 65 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A42E8654F0, 16 bytes long.
 Data: < e&#134;.&#164;           > 20 65 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A42E865D60, 16 bytes long.
 Data: <&#248;d&#134;.&#164;           > F8 64 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A42E866260, 16 bytes long.
 Data: <&#208;d&#134;.&#164;           > D0 64 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A42E865F90, 16 bytes long.
 Data: <&#208;Q&#134;.&#164;           > D0 51 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A42E8651D0, 40 bytes long.
 Data: < _&#134;.&#164;   @&#159;\0&#164;   > 90 5F 86 2E A4 01 00 00 40 9F 5C 30 A4 01 00 00 
{265} normal block at 0x000001A42E865A40, 16 bytes long.
 Data: <&#176;d&#134;.&#164;           > B0 64 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A42E865590, 16 bytes long.
 Data: < d&#134;.&#164;           > 88 64 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A42E860120, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001A42E865E00, 16 bytes long.
 Data: <`d&#134;.&#164;           > 60 64 86 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A42E866460, 992 bytes long.
 Data: < ^&#134;.&#164;     &#134;.&#164;   > 00 5E 86 2E A4 01 00 00 20 01 86 2E A4 01 00 00 
{97} normal block at 0x000001A42E85FA60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001A42E85F230, 16 bytes long.
 Data: < &#239;&#132;.&#164;           > 90 EF 84 2E A4 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001A42E84EF90, 40 bytes long.
 Data: <0&#242;&#133;.&#164;   `&#250;&#133;.&#164;   > 30 F2 85 2E A4 01 00 00 60 FA 85 2E A4 01 00 00 
{74} normal block at 0x000001A42E85F280, 16 bytes long.
 Data: < &#234; J&#247;           > 80 EA 1A 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001A42E85F5A0, 16 bytes long.
 Data: <@&#233; J&#247;           > 40 E9 1A 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001A42E85EDD0, 16 bytes long.
 Data: <&#248;W J&#247;           > F8 57 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001A42E85EBF0, 16 bytes long.
 Data: <&#216;W J&#247;           > D8 57 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001A42E85EF60, 16 bytes long.
 Data: <P  J&#247;           > 50 04 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001A42E85EFB0, 16 bytes long.
 Data: <0  J&#247;           > 30 04 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001A42E85F730, 16 bytes long.
 Data: <&#224;  J&#247;           > E0 02 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A42E85EC40, 16 bytes long.
 Data: <   J&#247;           > 10 04 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A42E85E970, 16 bytes long.
 Data: <p  J&#247;           > 70 04 17 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A42E85EC90, 16 bytes long.
 Data: < &#192; J&#247;           > 18 C0 15 4A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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