Task 38682935

Name test_842-GPUGRID_TEST_ATM_40STEP_20261023-17-40-RND3013_0
Workunit 31624526
Created 27 Oct 2026, 9:45:04 UTC
Sent 27 Oct 2026, 9:45:08 UTC
Report deadline 1 Nov 2026, 9:45:08 UTC
Received 27 Oct 2026, 11:06:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 514949
Run time 41 min 6 sec
CPU time 38 min 28 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 665.32 MB
Peak swap size 5.30 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:24:59 (16764): wrapper (7.9.26016): starting
05:24:59 (16764): 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
05:25:00 (16764): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:25:00 (16764): 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\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 'D:\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
06:05:35 (16764): C:/Windows/system32/cmd.exe exited; CPU time 2308.281250
06:05:35 (16764): 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: 38838979 bytes.
Dumping objects ->
{3835319} normal block at 0x00000194DE6161F0, 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 0x00000194DE615EE0, 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 0x00000194DE615D90, 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 0x00000194DCA2D690, 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 0x00000194DCA2DA10, 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 0x00000194DE52CC00, 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 0x00000194DE619CD0, 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 0x00000194DCA26E70, 8 bytes long.
 Data: <  &#158;&#220;&#148;   > 00 00 9E DC 94 01 00 00 
{3834589} normal block at 0x00000194DE619310, 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 0x00000194DCA26FB0, 8 bytes long.
 Data: <@Pa&#222;&#148;   > 40 50 61 DE 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000194DCA309C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000194DCA1B3A0, 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 0x00000194DCA326D0, 16 bytes long.
 Data: < @&#163;&#220;&#148;           > 08 40 A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000194DCA31D70, 16 bytes long.
 Data: <&#224;?&#163;&#220;&#148;           > E0 3F A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000194DCA2C4B0, 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 0x00000194DCA323B0, 16 bytes long.
 Data: <&#184;?&#163;&#220;&#148;           > B8 3F A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000194DCA325E0, 16 bytes long.
 Data: < ?&#163;&#220;&#148;           > 90 3F A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000194DCA31FF0, 16 bytes long.
 Data: <h?&#163;&#220;&#148;           > 68 3F A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000194DCA31C30, 16 bytes long.
 Data: <@?&#163;&#220;&#148;           > 40 3F A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000194DCA2D930, 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 0x00000194DCA31AA0, 16 bytes long.
 Data: <(&#210;&#162;&#220;&#148;           > 28 D2 A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000194DCA2B7F0, 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 0x00000194DCA31FA0, 16 bytes long.
 Data: < &#210;&#162;&#220;&#148;           > 00 D2 A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000194DCA31C80, 16 bytes long.
 Data: <&#216;&#209;&#162;&#220;&#148;           > D8 D1 A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000194DCA31B40, 16 bytes long.
 Data: <&#176;&#209;&#162;&#220;&#148;           > B0 D1 A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000194DCA31E10, 16 bytes long.
 Data: < &#209;&#162;&#220;&#148;           > 88 D1 A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000194DCA31E60, 16 bytes long.
 Data: <`&#209;&#162;&#220;&#148;           > 60 D1 A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000194DCA32400, 16 bytes long.
 Data: <8&#209;&#162;&#220;&#148;           > 38 D1 A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000194DCA2C390, 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 0x00000194DCA31F00, 16 bytes long.
 Data: < &#209;&#162;&#220;&#148;           > 10 D1 A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000194DCA2D110, 320 bytes long.
 Data: <  &#163;&#220;&#148;    &#195;&#162;&#220;&#148;   > 00 1F A3 DC 94 01 00 00 90 C3 A2 DC 94 01 00 00 
{270} normal block at 0x00000194DCA31CD0, 16 bytes long.
 Data: < ?&#163;&#220;&#148;           > 20 3F A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000194DCA31EB0, 16 bytes long.
 Data: <&#248;>&#163;&#220;&#148;           > F8 3E A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000194DCA2C690, 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 0x00000194DCA32720, 16 bytes long.
 Data: <&#208;>&#163;&#220;&#148;           > D0 3E A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000194DCA2C6F0, 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 0x00000194DCA31AF0, 16 bytes long.
 Data: < >&#163;&#220;&#148;           > 18 3E A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000194DCA32310, 16 bytes long.
 Data: <&#240;=&#163;&#220;&#148;           > F0 3D A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000194DCA32270, 16 bytes long.
 Data: <&#200;=&#163;&#220;&#148;           > C8 3D A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000194DCA32220, 16 bytes long.
 Data: <&#160;=&#163;&#220;&#148;           > A0 3D A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000194DCA31A50, 16 bytes long.
 Data: <x=&#163;&#220;&#148;           > 78 3D A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000194DCA321D0, 16 bytes long.
 Data: <P=&#163;&#220;&#148;           > 50 3D A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000194DCA32590, 16 bytes long.
 Data: <&#160;&#217;&#162;&#220;&#148;           > A0 D9 A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000194DCA2D9A0, 40 bytes long.
 Data: < %&#163;&#220;&#148;    &#204;R&#222;&#148;   > 90 25 A3 DC 94 01 00 00 00 CC 52 DE 94 01 00 00 
{256} normal block at 0x00000194DCA32680, 16 bytes long.
 Data: <0=&#163;&#220;&#148;           > 30 3D A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000194DCA31BE0, 16 bytes long.
 Data: < =&#163;&#220;&#148;           > 08 3D A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000194DCA2C3F0, 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 0x00000194DCA31F50, 16 bytes long.
 Data: <&#224;<&#163;&#220;&#148;           > E0 3C A3 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000194DCA33CE0, 992 bytes long.
 Data: <P &#163;&#220;&#148;   &#240;&#195;&#162;&#220;&#148;   > 50 1F A3 DC 94 01 00 00 F0 C3 A2 DC 94 01 00 00 
{88} normal block at 0x00000194DCA2C570, 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 0x00000194DCA278C0, 16 bytes long.
 Data: < &#218;&#162;&#220;&#148;           > 80 DA A2 DC 94 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000194DCA2DA80, 40 bytes long.
 Data: <&#192;x&#162;&#220;&#148;   p&#197;&#162;&#220;&#148;   > C0 78 A2 DC 94 01 00 00 70 C5 A2 DC 94 01 00 00 
{65} normal block at 0x00000194DCA26C40, 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 0x00000194DCA26BF0, 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 0x00000194DCA26DD0, 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 0x00000194DCA27460, 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 0x00000194DCA27910, 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 0x00000194DCA276E0, 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 0x00000194DCA277D0, 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 0x00000194DCA26E20, 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 0x00000194DCA27690, 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 0x00000194DCA26F60, 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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