Task 38660141

Name test_1939-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND5925_0
Workunit 31603670
Created 24 Oct 2026, 13:47:10 UTC
Sent 24 Oct 2026, 17:14:37 UTC
Report deadline 29 Oct 2026, 17:14:37 UTC
Received 26 Oct 2026, 10:47:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652400
Run time 14 min 57 sec
CPU time 13 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 44,481.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.48 MB
Peak swap size 8.48 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:15:21 (11524): wrapper (7.9.26016): starting
19:15:21 (11524): 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
19:15:22 (11524): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:15:22 (11524): 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\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 'C:\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
19:29:38 (11524): C:/Windows/system32/cmd.exe exited; CPU time 824.000000
19:29:38 (11524): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 15324729 bytes.
Dumping objects ->
{3835229} normal block at 0x0000024339A93EF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x0000024339A945F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000024339A94580, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835196} normal block at 0x0000024339A94510, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x0000024339A94190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835154} normal block at 0x000002433B83B7C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x000002433B89C9C0, 102 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) : {3835140} normal block at 0x0000024339A8D8D0, 8 bytes long.
 Data: <   :C   > 00 00 06 3A 43 02 00 00 
{3834544} normal block at 0x000002433B89CBD0, 102 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 0x0000024339A8D650, 8 bytes long.
 Data: <&#224;$&#169;9C   > E0 24 A9 39 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000024339A8EEF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000024339A86370, 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 0x0000024339A92C00, 16 bytes long.
 Data: <&#168;=&#169;9C           > A8 3D A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024339A93650, 16 bytes long.
 Data: < =&#169;9C           > 80 3D A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024339A8E0A0, 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 0x0000024339A93240, 16 bytes long.
 Data: <X=&#169;9C           > 58 3D A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024339A93790, 16 bytes long.
 Data: <0=&#169;9C           > 30 3D A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000024339A92D40, 16 bytes long.
 Data: < =&#169;9C           > 08 3D A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024339A93600, 16 bytes long.
 Data: <&#224;<&#169;9C           > E0 3C A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024339A942E0, 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 0x0000024339A938D0, 16 bytes long.
 Data: <&#248;&#199;&#168;9C           > F8 C7 A8 39 43 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024339A8DCE0, 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 0x0000024339A930B0, 16 bytes long.
 Data: <&#208;&#199;&#168;9C           > D0 C7 A8 39 43 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000024339A936A0, 16 bytes long.
 Data: <&#168;&#199;&#168;9C           > A8 C7 A8 39 43 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000024339A92BB0, 16 bytes long.
 Data: < &#199;&#168;9C           > 80 C7 A8 39 43 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024339A93010, 16 bytes long.
 Data: <X&#199;&#168;9C           > 58 C7 A8 39 43 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024339A92DE0, 16 bytes long.
 Data: <0&#199;&#168;9C           > 30 C7 A8 39 43 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024339A92B60, 16 bytes long.
 Data: < &#199;&#168;9C           > 08 C7 A8 39 43 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024339A8E6A0, 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 0x0000024339A92ED0, 16 bytes long.
 Data: <&#224;&#198;&#168;9C           > E0 C6 A8 39 43 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024339A8C6E0, 320 bytes long.
 Data: <&#208;.&#169;9C   &#160;&#230;&#168;9C   > D0 2E A9 39 43 02 00 00 A0 E6 A8 39 43 02 00 00 
{275} normal block at 0x0000024339A93920, 16 bytes long.
 Data: <&#192;<&#169;9C           > C0 3C A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024339A93510, 16 bytes long.
 Data: < <&#169;9C           > 98 3C A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000024339A8E1C0, 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 0x0000024339A92B10, 16 bytes long.
 Data: <p<&#169;9C           > 70 3C A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024339A8E040, 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 0x0000024339A92F70, 16 bytes long.
 Data: <&#184;;&#169;9C           > B8 3B A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024339A92AC0, 16 bytes long.
 Data: < ;&#169;9C           > 90 3B A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000024339A936F0, 16 bytes long.
 Data: <h;&#169;9C           > 68 3B A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024339A935B0, 16 bytes long.
 Data: <@;&#169;9C           > 40 3B A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024339A92FC0, 16 bytes long.
 Data: < ;&#169;9C           > 18 3B A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024339A93880, 16 bytes long.
 Data: <&#240;:&#169;9C           > F0 3A A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024339A93560, 16 bytes long.
 Data: <0&#224;&#167;9C           > 30 E0 A7 39 43 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000024339A7E030, 40 bytes long.
 Data: <`5&#169;9C   &#192;&#183;&#131;;C   > 60 35 A9 39 43 02 00 00 C0 B7 83 3B 43 02 00 00 
{261} normal block at 0x0000024339A93740, 16 bytes long.
 Data: <&#208;:&#169;9C           > D0 3A A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024339A93060, 16 bytes long.
 Data: <&#168;:&#169;9C           > A8 3A A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000024339A8E820, 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 0x0000024339A92CF0, 16 bytes long.
 Data: < :&#169;9C           > 80 3A A9 39 43 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024339A93A80, 992 bytes long.
 Data: <&#240;,&#169;9C    &#232;&#168;9C   > F0 2C A9 39 43 02 00 00 20 E8 A8 39 43 02 00 00 
{93} normal block at 0x0000024339A8DDA0, 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 0x0000024339A8D150, 16 bytes long.
 Data: <&#192; &#167;9C           > C0 8D A7 39 43 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000024339A78DC0, 40 bytes long.
 Data: <P&#209;&#168;9C   &#160;&#221;&#168;9C   > 50 D1 A8 39 43 02 00 00 A0 DD A8 39 43 02 00 00 
{70} normal block at 0x0000024339A8CF70, 16 bytes long.
 Data: < &#234;&#205;k&#247;           > 80 EA CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000024339A8D420, 16 bytes long.
 Data: <@&#233;&#205;k&#247;           > 40 E9 CD 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000024339A8CF20, 16 bytes long.
 Data: <&#248;W&#202;k&#247;           > F8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000024339A8CB10, 16 bytes long.
 Data: <&#216;W&#202;k&#247;           > D8 57 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000024339A8D740, 16 bytes long.
 Data: <P &#202;k&#247;           > 50 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000024339A8D240, 16 bytes long.
 Data: <0 &#202;k&#247;           > 30 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000024339A8D3D0, 16 bytes long.
 Data: <&#224; &#202;k&#247;           > E0 02 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000024339A8D470, 16 bytes long.
 Data: <  &#202;k&#247;           > 10 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000024339A8D100, 16 bytes long.
 Data: <p &#202;k&#247;           > 70 04 CA 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000024339A8D920, 16 bytes long.
 Data: < &#192;&#200;k&#247;           > 18 C0 C8 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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