Task 38689317

Name test_825-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND0791_0
Workunit 31630585
Created 28 Oct 2026, 20:10:01 UTC
Sent 28 Oct 2026, 20:10:05 UTC
Report deadline 2 Nov 2026, 20:10:05 UTC
Received 28 Oct 2026, 21:13:43 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 624957
Run time 1 hours 3 min 4 sec
CPU time 1 hours 0 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.86 MB
Peak swap size 6.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:11:50 (15192): wrapper (7.9.26016): starting
15:11:50 (15192): 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
15:11:51 (15192): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:11:51 (15192): 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\17\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\17\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
16:13:25 (15192): C:/Windows/system32/cmd.exe exited; CPU time 3637.531250
16:13:25 (15192): 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: 68906491 bytes.
Dumping objects ->
{3835204} normal block at 0x000001FBD2FCD810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001FBD1314C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x000001FBD1314C20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835171} normal block at 0x000001FBD1314BB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835160} normal block at 0x000001FBD1314AD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835129} normal block at 0x000001FBD3015C80, 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) : {3835116} normal block at 0x000001FBD130F730, 8 bytes long.
 Data: <  &#218;&#210;&#251;   > 00 00 DA D2 FB 01 00 00 
{3833967} normal block at 0x000001FBD130F6E0, 8 bytes long.
 Data: < &#234;&#242;&#210;&#251;   > 00 EA F2 D2 FB 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001FBD1311020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001FBD13065D0, 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 0x000001FBD1316320, 16 bytes long.
 Data: <&#184;f1&#209;&#251;           > B8 66 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FBD13162D0, 16 bytes long.
 Data: < f1&#209;&#251;           > 90 66 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FBD1310010, 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 0x000001FBD1315B00, 16 bytes long.
 Data: <hf1&#209;&#251;           > 68 66 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FBD1315AB0, 16 bytes long.
 Data: <@f1&#209;&#251;           > 40 66 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FBD1316230, 16 bytes long.
 Data: < f1&#209;&#251;           > 18 66 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FBD1315880, 16 bytes long.
 Data: <&#240;e1&#209;&#251;           > F0 65 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FBD1314D70, 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 0x000001FBD1316050, 16 bytes long.
 Data: <h 0&#209;&#251;           > 68 90 30 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FBD1310370, 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 0x000001FBD1315A60, 16 bytes long.
 Data: <@ 0&#209;&#251;           > 40 90 30 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FBD1315FB0, 16 bytes long.
 Data: <  0&#209;&#251;           > 18 90 30 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FBD13160F0, 16 bytes long.
 Data: <&#240; 0&#209;&#251;           > F0 8F 30 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FBD1315D80, 16 bytes long.
 Data: <&#200; 0&#209;&#251;           > C8 8F 30 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FBD1315BA0, 16 bytes long.
 Data: <&#160; 0&#209;&#251;           > A0 8F 30 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FBD1315D30, 16 bytes long.
 Data: <x 0&#209;&#251;           > 78 8F 30 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FBD1310550, 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 0x000001FBD1315C90, 16 bytes long.
 Data: <P 0&#209;&#251;           > 50 8F 30 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FBD1308F50, 320 bytes long.
 Data: < \1&#209;&#251;   P 1&#209;&#251;   > 90 5C 31 D1 FB 01 00 00 50 05 31 D1 FB 01 00 00 
{279} normal block at 0x000001FBD13155B0, 16 bytes long.
 Data: <&#208;e1&#209;&#251;           > D0 65 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FBD1315A10, 16 bytes long.
 Data: <&#168;e1&#209;&#251;           > A8 65 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FBD13104F0, 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 0x000001FBD1315F60, 16 bytes long.
 Data: < e1&#209;&#251;           > 80 65 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FBD130FB90, 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 0x000001FBD1316190, 16 bytes long.
 Data: <&#200;d1&#209;&#251;           > C8 64 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FBD1315970, 16 bytes long.
 Data: <&#160;d1&#209;&#251;           > A0 64 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FBD13153D0, 16 bytes long.
 Data: <xd1&#209;&#251;           > 78 64 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FBD1316280, 16 bytes long.
 Data: <Pd1&#209;&#251;           > 50 64 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FBD1315740, 16 bytes long.
 Data: <(d1&#209;&#251;           > 28 64 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FBD1315920, 16 bytes long.
 Data: < d1&#209;&#251;           > 00 64 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FBD1315420, 16 bytes long.
 Data: < M1&#209;&#251;           > 00 4D 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FBD1314D00, 40 bytes long.
 Data: < T1&#209;&#251;    \ &#211;&#251;   > 20 54 31 D1 FB 01 00 00 80 5C 01 D3 FB 01 00 00 
{265} normal block at 0x000001FBD1315C40, 16 bytes long.
 Data: <&#224;c1&#209;&#251;           > E0 63 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FBD13159C0, 16 bytes long.
 Data: <&#184;c1&#209;&#251;           > B8 63 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FBD1310250, 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 0x000001FBD1315470, 16 bytes long.
 Data: < c1&#209;&#251;           > 90 63 31 D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FBD1316390, 992 bytes long.
 Data: <pT1&#209;&#251;   P 1&#209;&#251;   > 70 54 31 D1 FB 01 00 00 50 02 31 D1 FB 01 00 00 
{97} normal block at 0x000001FBD130FB30, 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 0x000001FBD130F190, 16 bytes long.
 Data: <&#224;&#228;/&#209;&#251;           > E0 E4 2F D1 FB 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001FBD12FE4E0, 40 bytes long.
 Data: < &#241;0&#209;&#251;   0&#251;0&#209;&#251;   > 90 F1 30 D1 FB 01 00 00 30 FB 30 D1 FB 01 00 00 
{74} normal block at 0x000001FBD130F000, 16 bytes long.
 Data: < &#234;&#207;X&#246;           > 80 EA CF 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FBD130F0A0, 16 bytes long.
 Data: <@&#233;&#207;X&#246;           > 40 E9 CF 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FBD130F690, 16 bytes long.
 Data: <&#248;W&#204;X&#246;           > F8 57 CC 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FBD130F640, 16 bytes long.
 Data: <&#216;W&#204;X&#246;           > D8 57 CC 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FBD130F050, 16 bytes long.
 Data: <P &#204;X&#246;           > 50 04 CC 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FBD130ED30, 16 bytes long.
 Data: <0 &#204;X&#246;           > 30 04 CC 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FBD130ECE0, 16 bytes long.
 Data: <&#224; &#204;X&#246;           > E0 02 CC 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FBD130F5F0, 16 bytes long.
 Data: <  &#204;X&#246;           > 10 04 CC 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FBD130EC40, 16 bytes long.
 Data: <p &#204;X&#246;           > 70 04 CC 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FBD130F460, 16 bytes long.
 Data: < &#192;&#202;X&#246;           > 18 C0 CA 58 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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