Task 38676010

Name test_49-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND5276_0
Workunit 31617946
Created 26 Oct 2026, 9:59:15 UTC
Sent 26 Oct 2026, 9:59:27 UTC
Report deadline 31 Oct 2026, 9:59:27 UTC
Received 26 Oct 2026, 12:41:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 653700
Run time 44 min 48 sec
CPU time 40 min 45 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,956.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 709.57 MB
Peak swap size 5.36 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
12:57:06 (30412): wrapper (7.9.26016): starting
12:57:06 (30412): 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
12:57:09 (30412): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:57:09 (30412): 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\5\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\5\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
13:40:32 (30412): C:/Windows/system32/cmd.exe exited; CPU time 2445.828125
13:40:32 (30412): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 52062545 bytes.
Dumping objects ->
{3835277} normal block at 0x000001D0F10ADA40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x000001D0F10AE450, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835255} normal block at 0x000001D0F10AE300, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835244} normal block at 0x000001D0F10AE0D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x000001D0F0FD7360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835202} normal block at 0x000001D0F2CD0070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835189} normal block at 0x000001D0F0FCC420, 8 bytes long.
 Data: <  D&#241;&#208;   > 00 00 44 F1 D0 01 00 00 
{3833985} normal block at 0x000001D0F0FCBED0, 8 bytes long.
 Data: < &#195;&#214;&#242;&#208;   > 10 C3 D6 F2 D0 01 00 00 
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000001D0F0FD1DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x000001D0F0FC8200, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{308} normal block at 0x000001D0F0FD8320, 16 bytes long.
 Data: <8&#139;&#253;&#240;&#208;           > 38 8B FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001D0F0FD82D0, 16 bytes long.
 Data: < &#139;&#253;&#240;&#208;           > 10 8B FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x000001D0F0FD3A00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{305} normal block at 0x000001D0F0FD7B00, 16 bytes long.
 Data: <&#232;&#138;&#253;&#240;&#208;           > E8 8A FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001D0F0FD80A0, 16 bytes long.
 Data: <&#192;&#138;&#253;&#240;&#208;           > C0 8A FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D0F0FD84B0, 16 bytes long.
 Data: < &#138;&#253;&#240;&#208;           > 98 8A FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D0F0FD76A0, 16 bytes long.
 Data: <p&#138;&#253;&#240;&#208;           > 70 8A FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D0F0FD7520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{300} normal block at 0x000001D0F0FD7A60, 16 bytes long.
 Data: <( &#252;&#240;&#208;           > 28 07 FC F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D0F0FD4360, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{298} normal block at 0x000001D0F0FD7DD0, 16 bytes long.
 Data: <  &#252;&#240;&#208;           > 00 07 FC F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D0F0FD7F60, 16 bytes long.
 Data: <&#216; &#252;&#240;&#208;           > D8 06 FC F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D0F0FD7740, 16 bytes long.
 Data: <&#176; &#252;&#240;&#208;           > B0 06 FC F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D0F0FD7D80, 16 bytes long.
 Data: <  &#252;&#240;&#208;           > 88 06 FC F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D0F0FD7920, 16 bytes long.
 Data: <` &#252;&#240;&#208;           > 60 06 FC F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D0F0FD7A10, 16 bytes long.
 Data: <8 &#252;&#240;&#208;           > 38 06 FC F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D0F0FD3FA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{290} normal block at 0x000001D0F0FD79C0, 16 bytes long.
 Data: <  &#252;&#240;&#208;           > 10 06 FC F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D0F0FC0610, 320 bytes long.
 Data: <&#192;y&#253;&#240;&#208;   &#160;?&#253;&#240;&#208;   > C0 79 FD F0 D0 01 00 00 A0 3F FD F0 D0 01 00 00 
{288} normal block at 0x000001D0F0FD83C0, 16 bytes long.
 Data: <P&#138;&#253;&#240;&#208;           > 50 8A FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D0F0FD77E0, 16 bytes long.
 Data: <(&#138;&#253;&#240;&#208;           > 28 8A FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D0F0FD4300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{285} normal block at 0x000001D0F0FD85F0, 16 bytes long.
 Data: < &#138;&#253;&#240;&#208;           > 00 8A FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D0F0FD3B20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{283} normal block at 0x000001D0F0FD7790, 16 bytes long.
 Data: <H&#137;&#253;&#240;&#208;           > 48 89 FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D0F0FD7F10, 16 bytes long.
 Data: < &#137;&#253;&#240;&#208;           > 20 89 FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D0F0FD8460, 16 bytes long.
 Data: <&#248; &#253;&#240;&#208;           > F8 88 FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D0F0FD7AB0, 16 bytes long.
 Data: <&#208; &#253;&#240;&#208;           > D0 88 FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D0F0FD8370, 16 bytes long.
 Data: <&#168; &#253;&#240;&#208;           > A8 88 FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D0F0FD7FB0, 16 bytes long.
 Data: <  &#253;&#240;&#208;           > 80 88 FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D0F0FD7D30, 16 bytes long.
 Data: < o&#253;&#240;&#208;           > 00 6F FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D0F0FD6F00, 40 bytes long.
 Data: <0}&#253;&#240;&#208;   p &#205;&#242;&#208;   > 30 7D FD F0 D0 01 00 00 70 00 CD F2 D0 01 00 00 
{274} normal block at 0x000001D0F0FD7C90, 16 bytes long.
 Data: <` &#253;&#240;&#208;           > 60 88 FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D0F0FD8280, 16 bytes long.
 Data: <8 &#253;&#240;&#208;           > 38 88 FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D0F0FD3F40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{271} normal block at 0x000001D0F0FD8000, 16 bytes long.
 Data: <  &#253;&#240;&#208;           > 10 88 FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D0F0FD8810, 992 bytes long.
 Data: <  &#253;&#240;&#208;   @?&#253;&#240;&#208;   > 00 80 FD F0 D0 01 00 00 40 3F FD F0 D0 01 00 00 
{106} normal block at 0x000001D0F0FD3E20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{105} normal block at 0x000001D0F0FCC0B0, 16 bytes long.
 Data: < n&#253;&#240;&#208;           > 90 6E FD F0 D0 01 00 00 00 00 00 00 00 00 00 00 
{104} normal block at 0x000001D0F0FD6E90, 40 bytes long.
 Data: <&#176;&#192;&#252;&#240;&#208;    >&#253;&#240;&#208;   > B0 C0 FC F0 D0 01 00 00 20 3E FD F0 D0 01 00 00 
{83} normal block at 0x000001D0F0FCCAB0, 16 bytes long.
 Data: < &#234;D&#147;&#247;           > 80 EA 44 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001D0F0FCBF20, 16 bytes long.
 Data: <@&#233;D&#147;&#247;           > 40 E9 44 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x000001D0F0FCC2E0, 16 bytes long.
 Data: <&#248;WA&#147;&#247;           > F8 57 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001D0F0FCC290, 16 bytes long.
 Data: <&#216;WA&#147;&#247;           > D8 57 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001D0F0FCC3D0, 16 bytes long.
 Data: <P A&#147;&#247;           > 50 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001D0F0FCCD80, 16 bytes long.
 Data: <0 A&#147;&#247;           > 30 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D0F0FCCD30, 16 bytes long.
 Data: <&#224; A&#147;&#247;           > E0 02 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D0F0FCBE30, 16 bytes long.
 Data: <  A&#147;&#247;           > 10 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D0F0FCBE80, 16 bytes long.
 Data: <p A&#147;&#247;           > 70 04 41 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D0F0FCC240, 16 bytes long.
 Data: < &#192;?&#147;&#247;           > 18 C0 3F 93 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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