Task 38659679

Name test_910-GPUGRID_TEST_ATM_40STEP_20261023-4-40-RND2631_0
Workunit 31603219
Created 24 Oct 2026, 13:33:29 UTC
Sent 24 Oct 2026, 13:37:47 UTC
Report deadline 29 Oct 2026, 13:37:47 UTC
Received 24 Oct 2026, 14:19:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 429162
Run time 40 min 49 sec
CPU time 37 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,278.76 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.41 MB
Peak swap size 3.85 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
15:39:32 (13764): wrapper (7.9.26016): starting
15:39:32 (13764): 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
15:39:34 (13764): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:39:34 (13764): 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:\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 'D:\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
16:18:47 (13764): C:/Windows/system32/cmd.exe exited; CPU time 2267.640625
16:18:47 (13764): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 37344670 bytes.
Dumping objects ->
{3835280} normal block at 0x000001CF2B830D80, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001CF2B8313A0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x000001CF2B830FB0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835247} normal block at 0x000001CF2B831410, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001CF2B831330, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835205} normal block at 0x000001CF2B8DDB80, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835194} normal block at 0x000001CF2B8DE6F0, 85 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) : {3835191} normal block at 0x000001CF29CB8540, 8 bytes long.
 Data: <  j+&#207;   > 00 00 6A 2B CF 01 00 00 
{3834566} normal block at 0x000001CF2B8DEBF0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001CF29CB7C80, 8 bytes long.
 Data: <&#192;&#178;&#202;)&#207;   > C0 B2 CA 29 CF 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001CF29CC2B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CF29CABBB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001CF29CC40C0, 16 bytes long.
 Data: <xP&#204;)&#207;           > 78 50 CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CF29CC3AD0, 16 bytes long.
 Data: <PP&#204;)&#207;           > 50 50 CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CF29CBC8B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001CF29CC39E0, 16 bytes long.
 Data: <(P&#204;)&#207;           > 28 50 CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CF29CC4750, 16 bytes long.
 Data: < P&#204;)&#207;           > 00 50 CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CF29CC3A30, 16 bytes long.
 Data: <&#216;O&#204;)&#207;           > D8 4F CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CF29CC3B20, 16 bytes long.
 Data: <&#176;O&#204;)&#207;           > B0 4F CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CF29CBD8E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001CF29CC45C0, 16 bytes long.
 Data: <(h&#202;)&#207;           > 28 68 CA 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CF29CBCDF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001CF29CC4070, 16 bytes long.
 Data: < h&#202;)&#207;           > 00 68 CA 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CF29CC46B0, 16 bytes long.
 Data: <&#216;g&#202;)&#207;           > D8 67 CA 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CF29CC4480, 16 bytes long.
 Data: <&#176;g&#202;)&#207;           > B0 67 CA 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CF29CC4840, 16 bytes long.
 Data: < g&#202;)&#207;           > 88 67 CA 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CF29CC4570, 16 bytes long.
 Data: <`g&#202;)&#207;           > 60 67 CA 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CF29CC4660, 16 bytes long.
 Data: <8g&#202;)&#207;           > 38 67 CA 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CF29CBCD90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001CF29CC4020, 16 bytes long.
 Data: < g&#202;)&#207;           > 10 67 CA 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CF29CA6710, 320 bytes long.
 Data: < @&#204;)&#207;    &#205;&#203;)&#207;   > 20 40 CC 29 CF 01 00 00 90 CD CB 29 CF 01 00 00 
{275} normal block at 0x000001CF29CC4520, 16 bytes long.
 Data: < O&#204;)&#207;           > 90 4F CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CF29CC4250, 16 bytes long.
 Data: <hO&#204;)&#207;           > 68 4F CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CF29CBCE50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001CF29CC3F30, 16 bytes long.
 Data: <@O&#204;)&#207;           > 40 4F CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CF29CBCD30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001CF29CC3A80, 16 bytes long.
 Data: < N&#204;)&#207;           > 88 4E CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CF29CC3EE0, 16 bytes long.
 Data: <`N&#204;)&#207;           > 60 4E CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CF29CC4430, 16 bytes long.
 Data: <8N&#204;)&#207;           > 38 4E CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CF29CC3E90, 16 bytes long.
 Data: < N&#204;)&#207;           > 10 4E CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CF29CC3D50, 16 bytes long.
 Data: <&#232;M&#204;)&#207;           > E8 4D CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CF29CC4610, 16 bytes long.
 Data: <&#192;M&#204;)&#207;           > C0 4D CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CF29CC3FD0, 16 bytes long.
 Data: <P&#217;&#203;)&#207;           > 50 D9 CB 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CF29CBD950, 40 bytes long.
 Data: <&#208;?&#204;)&#207;    &#219; +&#207;   > D0 3F CC 29 CF 01 00 00 80 DB 8D 2B CF 01 00 00 
{261} normal block at 0x000001CF29CC3DF0, 16 bytes long.
 Data: <&#160;M&#204;)&#207;           > A0 4D CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CF29CC4340, 16 bytes long.
 Data: <xM&#204;)&#207;           > 78 4D CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CF29CBCF70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001CF29CC4200, 16 bytes long.
 Data: <PM&#204;)&#207;           > 50 4D CC 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CF29CC4D50, 992 bytes long.
 Data: < B&#204;)&#207;   p&#207;&#203;)&#207;   > 00 42 CC 29 CF 01 00 00 70 CF CB 29 CF 01 00 00 
{93} normal block at 0x000001CF29CBC730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001CF29CB77D0, 16 bytes long.
 Data: <&#208;&#213;&#203;)&#207;           > D0 D5 CB 29 CF 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001CF29CBD5D0, 40 bytes long.
 Data: <&#208;w&#203;)&#207;   0&#199;&#203;)&#207;   > D0 77 CB 29 CF 01 00 00 30 C7 CB 29 CF 01 00 00 
{70} normal block at 0x000001CF29CB7AF0, 16 bytes long.
 Data: < &#234;?&#231;&#247;           > 80 EA 3F E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CF29CB7730, 16 bytes long.
 Data: <@&#233;?&#231;&#247;           > 40 E9 3F E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CF29CB8270, 16 bytes long.
 Data: <&#248;W<&#231;&#247;           > F8 57 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CF29CB7D70, 16 bytes long.
 Data: <&#216;W<&#231;&#247;           > D8 57 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CF29CB7780, 16 bytes long.
 Data: <P <&#231;&#247;           > 50 04 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CF29CB8310, 16 bytes long.
 Data: <0 <&#231;&#247;           > 30 04 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CF29CB8220, 16 bytes long.
 Data: <&#224; <&#231;&#247;           > E0 02 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CF29CB7A50, 16 bytes long.
 Data: <  <&#231;&#247;           > 10 04 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CF29CB7A00, 16 bytes long.
 Data: <p <&#231;&#247;           > 70 04 3C E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001CF29CB8090, 16 bytes long.
 Data: < &#192;:&#231;&#247;           > 18 C0 3A E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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