Task 38697384

Name test_21-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND7656_0
Workunit 31637966
Created 1 Nov 2026, 13:40:09 UTC
Sent 1 Nov 2026, 13:40:15 UTC
Report deadline 6 Nov 2026, 13:40:15 UTC
Received 1 Nov 2026, 20:05:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 617107
Run time 6 hours 23 min 47 sec
CPU time 4 hours 41 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,352.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 803.44 MB
Peak swap size 8.42 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
08:45:09 (6460): wrapper (7.9.26016): starting
08:45:09 (6460): 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
08:45:10 (6460): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:45:10 (6460): 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\15\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\15\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
15:04:55 (6460): C:/Windows/system32/cmd.exe exited; CPU time 16872.578125
15:04:55 (6460): 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: 415072765 bytes.
Dumping objects ->
{3835487} normal block at 0x0000025A17E6A940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x0000025A17E6A6A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x0000025A17E6A9B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835454} normal block at 0x0000025A16184AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x0000025A16184A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835412} normal block at 0x0000025A17E563B0, 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) : {3835399} normal block at 0x0000025A1617F880, 8 bytes long.
 Data: <    Z   > 00 00 13 16 5A 02 00 00 
{3833959} normal block at 0x0000025A1617F7E0, 8 bytes long.
 Data: < F&#235; Z   > 10 46 EB 17 5A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000025A16177520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000025A1616F1E0, 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 0x0000025A16185DD0, 16 bytes long.
 Data: < U  Z           > 08 55 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025A16186050, 16 bytes long.
 Data: <&#224;T  Z           > E0 54 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000025A16180DC0, 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 0x0000025A16185D80, 16 bytes long.
 Data: <&#184;T  Z           > B8 54 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025A16186140, 16 bytes long.
 Data: < T  Z           > 90 54 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025A16185650, 16 bytes long.
 Data: <hT  Z           > 68 54 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025A16185C90, 16 bytes long.
 Data: <@T  Z           > 40 54 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025A16184700, 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 0x0000025A16185BF0, 16 bytes long.
 Data: <&#216;   Z           > D8 9D 17 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025A16180940, 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 0x0000025A16186280, 16 bytes long.
 Data: <&#176;   Z           > B0 9D 17 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025A16186370, 16 bytes long.
 Data: <    Z           > 88 9D 17 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025A16186500, 16 bytes long.
 Data: <`   Z           > 60 9D 17 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025A16185CE0, 16 bytes long.
 Data: <8   Z           > 38 9D 17 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025A161856A0, 16 bytes long.
 Data: <    Z           > 10 9D 17 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025A16185B50, 16 bytes long.
 Data: <&#232;&#156;  Z           > E8 9C 17 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025A16180E20, 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 0x0000025A161864B0, 16 bytes long.
 Data: <&#192;&#156;  Z           > C0 9C 17 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025A16179CC0, 320 bytes long.
 Data: <&#176;d  Z       Z   > B0 64 18 16 5A 02 00 00 20 0E 18 16 5A 02 00 00 
{275} normal block at 0x0000025A16185920, 16 bytes long.
 Data: < T  Z           > 20 54 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025A16185BA0, 16 bytes long.
 Data: <&#248;S  Z           > F8 53 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000025A161809A0, 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 0x0000025A16185D30, 16 bytes long.
 Data: <&#208;S  Z           > D0 53 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025A16181000, 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 0x0000025A16185B00, 16 bytes long.
 Data: < S  Z           > 18 53 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025A161860F0, 16 bytes long.
 Data: <&#240;R  Z           > F0 52 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025A161860A0, 16 bytes long.
 Data: <&#200;R  Z           > C8 52 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025A161865A0, 16 bytes long.
 Data: <&#160;R  Z           > A0 52 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025A16186550, 16 bytes long.
 Data: <xR  Z           > 78 52 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000025A161802D0, 16 bytes long.
 Data: <PR  Z           > 50 52 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025A1617FE70, 16 bytes long.
 Data: < F  Z           > 20 46 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000025A16184620, 40 bytes long.
 Data: <p&#254;  Z   &#176;c&#229; Z   > 70 FE 17 16 5A 02 00 00 B0 63 E5 17 5A 02 00 00 
{261} normal block at 0x0000025A1617FD30, 16 bytes long.
 Data: <0R  Z           > 30 52 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025A16180050, 16 bytes long.
 Data: < R  Z           > 08 52 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000025A16180760, 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 0x0000025A1617FCE0, 16 bytes long.
 Data: <&#224;Q  Z           > E0 51 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025A161851E0, 992 bytes long.
 Data: <&#224;&#252;  Z   `   Z   > E0 FC 17 16 5A 02 00 00 60 07 18 16 5A 02 00 00 
{93} normal block at 0x0000025A16180A60, 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 0x0000025A1617F790, 16 bytes long.
 Data: < M  Z           > 20 4D 18 16 5A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000025A16184D20, 40 bytes long.
 Data: < &#247;  Z   `   Z   > 90 F7 17 16 5A 02 00 00 60 0A 18 16 5A 02 00 00 
{70} normal block at 0x0000025A161800F0, 16 bytes long.
 Data: < &#234;&#247; &#246;           > 80 EA F7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025A16180410, 16 bytes long.
 Data: <@&#233;&#247; &#246;           > 40 E9 F7 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025A1617F740, 16 bytes long.
 Data: <&#248;W&#244; &#246;           > F8 57 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025A16180000, 16 bytes long.
 Data: <&#216;W&#244; &#246;           > D8 57 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025A16180640, 16 bytes long.
 Data: <P &#244; &#246;           > 50 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025A161805F0, 16 bytes long.
 Data: <0 &#244; &#246;           > 30 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025A1617FB00, 16 bytes long.
 Data: <&#224; &#244; &#246;           > E0 02 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025A1617FEC0, 16 bytes long.
 Data: <  &#244; &#246;           > 10 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025A1617FC90, 16 bytes long.
 Data: <p &#244; &#246;           > 70 04 F4 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025A161805A0, 16 bytes long.
 Data: < &#192;&#242; &#246;           > 18 C0 F2 8F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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