Task 38681350

Name test_362-GPUGRID_TEST_ATM_40STEP_20261023-25-40-RND6100_0
Workunit 31623019
Created 27 Oct 2026, 3:36:56 UTC
Sent 27 Oct 2026, 3:37:10 UTC
Report deadline 1 Nov 2026, 3:37:10 UTC
Received 27 Oct 2026, 5:09:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 514949
Run time 47 min 9 sec
CPU time 44 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,343.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 673.30 MB
Peak swap size 5.29 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:23:08 (15252): wrapper (7.9.26016): starting
23:23:08 (15252): 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
23:23:09 (15252): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:23:09 (15252): 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\4\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\4\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
00:09:28 (15252): C:/Windows/system32/cmd.exe exited; CPU time 2698.000000
00:09:28 (15252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 44259723 bytes.
Dumping objects ->
{3835319} normal block at 0x0000022F18A228C0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835308} normal block at 0x0000022F18A22B60, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835297} normal block at 0x0000022F18A22EE0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835286} normal block at 0x0000022F16DDDAC0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x0000022F16DDDA50, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835244} normal block at 0x0000022F1890D110, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x0000022F189F9730, 135 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) : {3835230} normal block at 0x0000022F16DD6D80, 8 bytes long.
 Data: <  u /   > 00 00 75 18 2F 02 00 00 
{3834589} normal block at 0x0000022F189F9E80, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000022F16DD69C0, 8 bytes long.
 Data: <  &#162; /   > 90 88 A2 18 2F 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022F16DE08C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022F16DCB690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000022F16DE1CC0, 16 bytes long.
 Data: <H@&#222; /           > 48 40 DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022F16DE19A0, 16 bytes long.
 Data: < @&#222; /           > 20 40 DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022F16DDC2B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000022F16DE1950, 16 bytes long.
 Data: <&#248;?&#222; /           > F8 3F DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022F16DE28A0, 16 bytes long.
 Data: <&#208;?&#222; /           > D0 3F DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022F16DE1F90, 16 bytes long.
 Data: <&#168;?&#222; /           > A8 3F DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022F16DE2120, 16 bytes long.
 Data: < ?&#222; /           > 80 3F DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022F16DDDCF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000022F16DE1F40, 16 bytes long.
 Data: <h&#210;&#221; /           > 68 D2 DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022F16DDB8F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000022F16DE1D60, 16 bytes long.
 Data: <@&#210;&#221; /           > 40 D2 DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022F16DE2800, 16 bytes long.
 Data: < &#210;&#221; /           > 18 D2 DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022F16DE26C0, 16 bytes long.
 Data: <&#240;&#209;&#221; /           > F0 D1 DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022F16DE1EF0, 16 bytes long.
 Data: <&#200;&#209;&#221; /           > C8 D1 DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022F16DE1AE0, 16 bytes long.
 Data: <&#160;&#209;&#221; /           > A0 D1 DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022F16DE2670, 16 bytes long.
 Data: <x&#209;&#221; /           > 78 D1 DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022F16DDC610, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000022F16DE1C70, 16 bytes long.
 Data: <P&#209;&#221; /           > 50 D1 DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022F16DDD150, 320 bytes long.
 Data: <p &#222; /    &#198;&#221; /   > 70 1C DE 16 2F 02 00 00 10 C6 DD 16 2F 02 00 00 
{270} normal block at 0x0000022F16DE1EA0, 16 bytes long.
 Data: <`?&#222; /           > 60 3F DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022F16DE2620, 16 bytes long.
 Data: <8?&#222; /           > 38 3F DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022F16DDBEF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000022F16DE25D0, 16 bytes long.
 Data: < ?&#222; /           > 10 3F DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022F16DDC190, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000022F16DE2440, 16 bytes long.
 Data: <X>&#222; /           > 58 3E DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022F16DE2530, 16 bytes long.
 Data: <0>&#222; /           > 30 3E DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022F16DE1E50, 16 bytes long.
 Data: < >&#222; /           > 08 3E DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022F16DE27B0, 16 bytes long.
 Data: <&#224;=&#222; /           > E0 3D DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022F16DE24E0, 16 bytes long.
 Data: <&#184;=&#222; /           > B8 3D DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022F16DE20D0, 16 bytes long.
 Data: < =&#222; /           > 90 3D DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022F16DE2760, 16 bytes long.
 Data: <&#160;&#219;&#221; /           > A0 DB DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022F16DDDBA0, 40 bytes long.
 Data: <`'&#222; /    &#209;  /   > 60 27 DE 16 2F 02 00 00 10 D1 90 18 2F 02 00 00 
{256} normal block at 0x0000022F16DE2490, 16 bytes long.
 Data: <p=&#222; /           > 70 3D DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022F16DE2850, 16 bytes long.
 Data: <H=&#222; /           > 48 3D DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022F16DDC010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000022F16DE1C20, 16 bytes long.
 Data: < =&#222; /           > 20 3D DE 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022F16DE3D20, 992 bytes long.
 Data: <  &#222; /    &#192;&#221; /   > 20 1C DE 16 2F 02 00 00 10 C0 DD 16 2F 02 00 00 
{88} normal block at 0x0000022F16DDC730, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000022F16DD7050, 16 bytes long.
 Data: <@&#215;&#221; /           > 40 D7 DD 16 2F 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000022F16DDD740, 40 bytes long.
 Data: <Pp&#221; /   0&#199;&#221; /   > 50 70 DD 16 2F 02 00 00 30 C7 DD 16 2F 02 00 00 
{65} normal block at 0x0000022F16DD6BA0, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022F16DD75F0, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1C 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022F16DD6B50, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022F16DD7410, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022F16DD7000, 16 bytes long.
 Data: <P   &#247;           > 50 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022F16DD6D30, 16 bytes long.
 Data: <0   &#247;           > 30 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022F16DD6FB0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022F16DD6DD0, 16 bytes long.
 Data: <    &#247;           > 10 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022F16DD70F0, 16 bytes long.
 Data: <p   &#247;           > 70 04 19 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022F16DD7190, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 17 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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