Task 38687580

Name test_338-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND4968_0
Workunit 31628965
Created 28 Oct 2026, 8:35:37 UTC
Sent 28 Oct 2026, 8:35:48 UTC
Report deadline 2 Nov 2026, 8:35:48 UTC
Received 28 Oct 2026, 10:17:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629236
Run time 1 hours 19 min 17 sec
CPU time 1 hours 11 min 47 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,386.28 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.85 MB
Peak swap size 5.35 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:56:38 (9744): wrapper (7.9.26016): starting
09:56:38 (9744): 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
09:56:40 (9744): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:56:40 (9744): 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\2\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\2\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
11:14:00 (9744): C:/Windows/system32/cmd.exe exited; CPU time 4307.515625
11:14:00 (9744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 82700024 bytes.
Dumping objects ->
{3835279} normal block at 0x00000236C76D0A20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000236C76D0940, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000236C76D0E80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x00000236C76D1120, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000236C76D09B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x00000236C777C950, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x00000236C7821E30, 85 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) : {3835190} normal block at 0x00000236C5B76870, 8 bytes long.
 Data: <  &#177;&#197;6   > 00 00 B1 C5 36 02 00 00 
{3834561} normal block at 0x00000236C7821D90, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x00000236C5B76B40, 8 bytes long.
 Data: <&#176;Zp&#199;6   > B0 5A 70 C7 36 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000236C5B82550, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000236C5B6B0D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x00000236C5B83950, 16 bytes long.
 Data: <&#248;G&#184;&#197;6           > F8 47 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000236C5B83900, 16 bytes long.
 Data: <&#208;G&#184;&#197;6           > D0 47 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000236C5B7D1D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x00000236C5B83860, 16 bytes long.
 Data: <&#168;G&#184;&#197;6           > A8 47 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000236C5B83E00, 16 bytes long.
 Data: < G&#184;&#197;6           > 80 47 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000236C5B834F0, 16 bytes long.
 Data: <XG&#184;&#197;6           > 58 47 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000236C5B83AE0, 16 bytes long.
 Data: <0G&#184;&#197;6           > 30 47 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000236C5B7B6B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000236C5B83810, 16 bytes long.
 Data: < ]&#182;&#197;6           > 98 5D B6 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000236C5B7D2F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x00000236C5B83D10, 16 bytes long.
 Data: <p]&#182;&#197;6           > 70 5D B6 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000236C5B834A0, 16 bytes long.
 Data: <H]&#182;&#197;6           > 48 5D B6 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000236C5B83D60, 16 bytes long.
 Data: < ]&#182;&#197;6           > 20 5D B6 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000236C5B83CC0, 16 bytes long.
 Data: <&#248;\&#182;&#197;6           > F8 5C B6 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000236C5B83C70, 16 bytes long.
 Data: <&#208;\&#182;&#197;6           > D0 5C B6 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000236C5B839F0, 16 bytes long.
 Data: <&#168;\&#182;&#197;6           > A8 5C B6 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000236C5B7D770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x00000236C5B83BD0, 16 bytes long.
 Data: < \&#182;&#197;6           > 80 5C B6 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000236C5B65C80, 320 bytes long.
 Data: <&#208;;&#184;&#197;6   p&#215;&#183;&#197;6   > D0 3B B8 C5 36 02 00 00 70 D7 B7 C5 36 02 00 00 
{271} normal block at 0x00000236C5B83DB0, 16 bytes long.
 Data: < G&#184;&#197;6           > 10 47 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000236C5B83680, 16 bytes long.
 Data: <&#232;F&#184;&#197;6           > E8 46 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000236C5B7CED0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x00000236C5B837C0, 16 bytes long.
 Data: <&#192;F&#184;&#197;6           > C0 46 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000236C5B7CFF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x00000236C5B83B30, 16 bytes long.
 Data: < F&#184;&#197;6           > 08 46 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000236C5B83400, 16 bytes long.
 Data: <&#224;E&#184;&#197;6           > E0 45 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000236C5B84210, 16 bytes long.
 Data: <&#184;E&#184;&#197;6           > B8 45 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000236C5B83E50, 16 bytes long.
 Data: < E&#184;&#197;6           > 90 45 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000236C5B84170, 16 bytes long.
 Data: <hE&#184;&#197;6           > 68 45 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000236C5B840D0, 16 bytes long.
 Data: <@E&#184;&#197;6           > 40 45 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000236C5B839A0, 16 bytes long.
 Data: <@&#182;&#183;&#197;6           > 40 B6 B7 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000236C5B7B640, 40 bytes long.
 Data: <&#160;9&#184;&#197;6   P&#201;w&#199;6   > A0 39 B8 C5 36 02 00 00 50 C9 77 C7 36 02 00 00 
{257} normal block at 0x00000236C5B842B0, 16 bytes long.
 Data: < E&#184;&#197;6           > 20 45 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000236C5B83EF0, 16 bytes long.
 Data: <&#248;D&#184;&#197;6           > F8 44 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000236C5B7CC30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x00000236C5B83630, 16 bytes long.
 Data: <&#208;D&#184;&#197;6           > D0 44 B8 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x00000236C5B844D0, 992 bytes long.
 Data: <06&#184;&#197;6   0&#204;&#183;&#197;6   > 30 36 B8 C5 36 02 00 00 30 CC B7 C5 36 02 00 00 
{89} normal block at 0x00000236C5B7CAB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x00000236C5B76FA0, 16 bytes long.
 Data: < &#180;&#183;&#197;6           > 10 B4 B7 C5 36 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x00000236C5B7B410, 40 bytes long.
 Data: <&#160;o&#183;&#197;6   &#176;&#202;&#183;&#197;6   > A0 6F B7 C5 36 02 00 00 B0 CA B7 C5 36 02 00 00 
{66} normal block at 0x00000236C5B77090, 16 bytes long.
 Data: < &#234; &#177;&#247;           > 80 EA 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000236C5B76AF0, 16 bytes long.
 Data: <@&#233; &#177;&#247;           > 40 E9 9D B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000236C5B77450, 16 bytes long.
 Data: <&#248;W&#154;&#177;&#247;           > F8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000236C5B76AA0, 16 bytes long.
 Data: <&#216;W&#154;&#177;&#247;           > D8 57 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000236C5B768C0, 16 bytes long.
 Data: <P &#154;&#177;&#247;           > 50 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000236C5B770E0, 16 bytes long.
 Data: <0 &#154;&#177;&#247;           > 30 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000236C5B76D20, 16 bytes long.
 Data: <&#224; &#154;&#177;&#247;           > E0 02 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000236C5B774F0, 16 bytes long.
 Data: <  &#154;&#177;&#247;           > 10 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000236C5B77270, 16 bytes long.
 Data: <p &#154;&#177;&#247;           > 70 04 9A B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000236C5B771D0, 16 bytes long.
 Data: < &#192; &#177;&#247;           > 18 C0 98 B1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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