Task 38665297

Name test_990-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND4069_0
Workunit 31608404
Created 25 Oct 2026, 0:59:43 UTC
Sent 25 Oct 2026, 1:03:21 UTC
Report deadline 30 Oct 2026, 1:03:21 UTC
Received 25 Oct 2026, 10:22:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652367
Run time 1 hours 20 min 17 sec
CPU time 1 hours 13 min 46 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 24,724.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 749.66 MB
Peak swap size 13.00 GB
Peak disk usage 4.08 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:05:38 (37828): wrapper (7.9.26016): starting
12:05:38 (37828): 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
12:05:41 (37828): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:05:41 (37828): 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\54\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\54\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
13:21:46 (37828): C:/Windows/system32/cmd.exe exited; CPU time 4426.515625
13:21:46 (37828): 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: 109178813 bytes.
Dumping objects ->
{3835530} normal block at 0x00000207A277E430, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835519} normal block at 0x00000207A277E660, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x00000207A277F000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835497} normal block at 0x00000207A0AE7560, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835486} normal block at 0x00000207A0AE74F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835455} normal block at 0x00000207A27C7E00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835444} normal block at 0x00000207A27E05E0, 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) : {3835441} normal block at 0x00000207A0ADDD40, 8 bytes long.
 Data: <  &#171;&#160;    > 00 00 AB A0 07 02 00 00 
{3834698} normal block at 0x00000207A27E0CC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x00000207A0ADE010, 8 bytes long.
 Data: <&#224;f&#130;&#162;    > E0 66 82 A2 07 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000207A0AE2360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000207A0ACF150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x00000207A0AE8510, 16 bytes long.
 Data: <x&#139;&#174;&#160;            > 78 8B AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000207A0AE7E80, 16 bytes long.
 Data: <P&#139;&#174;&#160;            > 50 8B AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000207A0ADF9B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x00000207A0AE8790, 16 bytes long.
 Data: <(&#139;&#174;&#160;            > 28 8B AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000207A0AE7C50, 16 bytes long.
 Data: < &#139;&#174;&#160;            > 00 8B AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000207A0AE8380, 16 bytes long.
 Data: <&#216;&#138;&#174;&#160;            > D8 8A AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000207A0AE81F0, 16 bytes long.
 Data: <&#176;&#138;&#174;&#160;            > B0 8A AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000207A0AE6F40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x00000207A0AE79D0, 16 bytes long.
 Data: <x&#236;&#172;&#160;            > 78 EC AC A0 07 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000207A0AE0010, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x00000207A0AE8470, 16 bytes long.
 Data: <P&#236;&#172;&#160;            > 50 EC AC A0 07 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000207A0AE81A0, 16 bytes long.
 Data: <(&#236;&#172;&#160;            > 28 EC AC A0 07 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000207A0AE8060, 16 bytes long.
 Data: < &#236;&#172;&#160;            > 00 EC AC A0 07 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000207A0AE8330, 16 bytes long.
 Data: <&#216;&#235;&#172;&#160;            > D8 EB AC A0 07 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000207A0AE8010, 16 bytes long.
 Data: <&#176;&#235;&#172;&#160;            > B0 EB AC A0 07 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000207A0AE8150, 16 bytes long.
 Data: < &#235;&#172;&#160;            > 88 EB AC A0 07 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000207A0AE0430, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x00000207A0AE7D40, 16 bytes long.
 Data: <`&#235;&#172;&#160;            > 60 EB AC A0 07 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000207A0ACEB60, 320 bytes long.
 Data: <@}&#174;&#160;    0 &#174;&#160;    > 40 7D AE A0 07 02 00 00 30 04 AE A0 07 02 00 00 
{280} normal block at 0x00000207A0AE7B10, 16 bytes long.
 Data: < &#138;&#174;&#160;            > 90 8A AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000207A0AE8740, 16 bytes long.
 Data: <h&#138;&#174;&#160;            > 68 8A AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000207A0AE03D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x00000207A0AE7D90, 16 bytes long.
 Data: <@&#138;&#174;&#160;            > 40 8A AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000207A0ADFC50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x00000207A0AE8650, 16 bytes long.
 Data: < &#137;&#174;&#160;            > 88 89 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000207A0AE7BB0, 16 bytes long.
 Data: <`&#137;&#174;&#160;            > 60 89 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000207A0AE7ED0, 16 bytes long.
 Data: <8&#137;&#174;&#160;            > 38 89 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000207A0AE85B0, 16 bytes long.
 Data: < &#137;&#174;&#160;            > 10 89 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000207A0AE7AC0, 16 bytes long.
 Data: <&#232; &#174;&#160;            > E8 88 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000207A0AE7FC0, 16 bytes long.
 Data: <&#192; &#174;&#160;            > C0 88 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000207A0AE7CF0, 16 bytes long.
 Data: <&#160;s&#174;&#160;            > A0 73 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000207A0AE73A0, 40 bytes long.
 Data: <&#240;|&#174;&#160;     ~|&#162;    > F0 7C AE A0 07 02 00 00 00 7E 7C A2 07 02 00 00 
{266} normal block at 0x00000207A0AE7E30, 16 bytes long.
 Data: <&#160; &#174;&#160;            > A0 88 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000207A0AE8560, 16 bytes long.
 Data: <x &#174;&#160;            > 78 88 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000207A0ADFBF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x00000207A0AE7A70, 16 bytes long.
 Data: <P &#174;&#160;            > 50 88 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000207A0AE8850, 992 bytes long.
 Data: <pz&#174;&#160;    &#240;&#251;&#173;&#160;    > 70 7A AE A0 07 02 00 00 F0 FB AD A0 07 02 00 00 
{98} normal block at 0x00000207A0AE00D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x00000207A0ADDCA0, 16 bytes long.
 Data: < q&#174;&#160;            > 00 71 AE A0 07 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x00000207A0AE7100, 40 bytes long.
 Data: <&#160;&#220;&#173;&#160;    &#208; &#174;&#160;    > A0 DC AD A0 07 02 00 00 D0 00 AE A0 07 02 00 00 
{75} normal block at 0x00000207A0ADE510, 16 bytes long.
 Data: < &#234;&#154; &#247;           > 80 EA 9A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000207A0ADDFC0, 16 bytes long.
 Data: <@&#233;&#154; &#247;           > 40 E9 9A 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000207A0ADDBB0, 16 bytes long.
 Data: <&#248;W&#151; &#247;           > F8 57 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000207A0ADDAC0, 16 bytes long.
 Data: <&#216;W&#151; &#247;           > D8 57 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000207A0ADE3D0, 16 bytes long.
 Data: <P &#151; &#247;           > 50 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000207A0ADDA70, 16 bytes long.
 Data: <0 &#151; &#247;           > 30 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000207A0ADE380, 16 bytes long.
 Data: <&#224; &#151; &#247;           > E0 02 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000207A0ADE060, 16 bytes long.
 Data: <  &#151; &#247;           > 10 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000207A0ADE150, 16 bytes long.
 Data: <p &#151; &#247;           > 70 04 97 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000207A0ADE290, 16 bytes long.
 Data: < &#192;&#149; &#247;           > 18 C0 95 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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