Task 38679264

Name test_536-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND4289_0
Workunit 31621048
Created 26 Oct 2026, 20:00:11 UTC
Sent 26 Oct 2026, 20:00:18 UTC
Report deadline 31 Oct 2026, 20:00:18 UTC
Received 26 Oct 2026, 22:18:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 562435
Run time 1 hours 43 min 47 sec
CPU time 1 hours 34 min 4 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,156.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 644.92 MB
Peak swap size 2.19 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:36:37 (6312): wrapper (7.9.26016): starting
14:36:37 (6312): 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
14:36:41 (6312): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:36:41 (6312): 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\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 'C:\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
16:17:33 (6312): C:/Windows/system32/cmd.exe exited; CPU time 5644.265625
16:17:33 (6312): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 66024163 bytes.
Dumping objects ->
{3835251} normal block at 0x0000020025896010, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x0000020025895910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x00000200258959F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835218} normal block at 0x00000200258952F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000020025895BB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835176} normal block at 0x000002002731BCC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000020025831DF0, 235 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) : {3835162} normal block at 0x00000200258270A0, 8 bytes long.
 Data: <  }%    > 00 00 7D 25 00 02 00 00 
{3834555} normal block at 0x0000020025832510, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x0000020025826A60, 8 bytes long.
 Data: < &#233;''    > 90 E9 27 27 00 02 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000002002582FFD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020025815BC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000020025831420, 16 bytes long.
 Data: <&#216;4&#131;%            > D8 34 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020025831150, 16 bytes long.
 Data: <&#176;4&#131;%            > B0 34 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002002582CBA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000020025831BA0, 16 bytes long.
 Data: < 4&#131;%            > 88 34 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000200258317E0, 16 bytes long.
 Data: <`4&#131;%            > 60 34 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000200258311A0, 16 bytes long.
 Data: <84&#131;%            > 38 34 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000200258311F0, 16 bytes long.
 Data: < 4&#131;%            > 10 34 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002002582B230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000020025831D30, 16 bytes long.
 Data: <X[ %            > 58 5B 81 25 00 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002002582C360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000020025831510, 16 bytes long.
 Data: <0[ %            > 30 5B 81 25 00 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020025831290, 16 bytes long.
 Data: < [ %            > 08 5B 81 25 00 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000200258319C0, 16 bytes long.
 Data: <&#224;Z %            > E0 5A 81 25 00 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020025831740, 16 bytes long.
 Data: <&#184;Z %            > B8 5A 81 25 00 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000200258314C0, 16 bytes long.
 Data: < Z %            > 90 5A 81 25 00 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020025831470, 16 bytes long.
 Data: <hZ %            > 68 5A 81 25 00 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002002582C960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x00000200258316F0, 16 bytes long.
 Data: <@Z %            > 40 5A 81 25 00 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020025815A40, 320 bytes long.
 Data: <&#240; &#131;%    `&#201;&#130;%    > F0 16 83 25 00 02 00 00 60 C9 82 25 00 02 00 00 
{268} normal block at 0x0000020025831600, 16 bytes long.
 Data: <&#240;3&#131;%            > F0 33 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000200258315B0, 16 bytes long.
 Data: <&#200;3&#131;%            > C8 33 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002002582C6C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000020025830E30, 16 bytes long.
 Data: <&#160;3&#131;%            > A0 33 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002002582D200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x00000200258318D0, 16 bytes long.
 Data: <&#232;2&#131;%            > E8 32 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000200258310B0, 16 bytes long.
 Data: <&#192;2&#131;%            > C0 32 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000200258313D0, 16 bytes long.
 Data: < 2&#131;%            > 98 32 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020025831B50, 16 bytes long.
 Data: <p2&#131;%            > 70 32 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020025831B00, 16 bytes long.
 Data: <H2&#131;%            > 48 32 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020025831330, 16 bytes long.
 Data: < 2&#131;%            > 20 32 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000020025831790, 16 bytes long.
 Data: <&#224;&#176;&#130;%            > E0 B0 82 25 00 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002002582B0E0, 40 bytes long.
 Data: <  &#131;%    &#192;&#188;1'    > 90 17 83 25 00 02 00 00 C0 BC 31 27 00 02 00 00 
{254} normal block at 0x00000200258312E0, 16 bytes long.
 Data: < 2&#131;%            > 00 32 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000200258316A0, 16 bytes long.
 Data: <&#216;1&#131;%            > D8 31 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002002582C840, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000020025831650, 16 bytes long.
 Data: <&#176;1&#131;%            > B0 31 83 25 00 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x00000200258331B0, 992 bytes long.
 Data: <P &#131;%    @&#200;&#130;%    > 50 16 83 25 00 02 00 00 40 C8 82 25 00 02 00 00 
{86} normal block at 0x000002002582C540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x00000200258265B0, 16 bytes long.
 Data: < &#179;&#130;%            > 80 B3 82 25 00 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000002002582B380, 40 bytes long.
 Data: <&#176;e&#130;%    @&#197;&#130;%    > B0 65 82 25 00 02 00 00 40 C5 82 25 00 02 00 00 
{63} normal block at 0x0000020025826880, 16 bytes long.
 Data: < &#234;&#201;^&#247;           > 80 EA C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000200258267E0, 16 bytes long.
 Data: <@&#233;&#201;^&#247;           > 40 E9 C9 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020025826C40, 16 bytes long.
 Data: <&#248;W&#198;^&#247;           > F8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020025826A10, 16 bytes long.
 Data: <&#216;W&#198;^&#247;           > D8 57 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020025827140, 16 bytes long.
 Data: <P &#198;^&#247;           > 50 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000020025826740, 16 bytes long.
 Data: <0 &#198;^&#247;           > 30 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000020025826F60, 16 bytes long.
 Data: <&#224; &#198;^&#247;           > E0 02 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000020025826560, 16 bytes long.
 Data: <  &#198;^&#247;           > 10 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000020025827000, 16 bytes long.
 Data: <p &#198;^&#247;           > 70 04 C6 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000020025826790, 16 bytes long.
 Data: < &#192;&#196;^&#247;           > 18 C0 C4 5E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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