Task 38688295

Name test_676-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND3088_0
Workunit 31629653
Created 28 Oct 2026, 12:57:30 UTC
Sent 28 Oct 2026, 12:57:34 UTC
Report deadline 2 Nov 2026, 12:57:34 UTC
Received 28 Oct 2026, 13:58:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 15 min 40 sec
CPU time 14 min 41 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.09 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:42:05 (26728): wrapper (7.9.26016): starting
06:42:05 (26728): 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
06:42:06 (26728): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:42:06 (26728): 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
06:56:59 (26728): C:/Windows/system32/cmd.exe exited; CPU time 881.890625
06:56:59 (26728): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 19369725 bytes.
Dumping objects ->
{3835569} normal block at 0x000001AA7A98BBA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000001AA78CD4580, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001AA78CD4510, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835536} normal block at 0x000001AA78CD44A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835525} normal block at 0x000001AA78CD43C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835494} normal block at 0x000001AA7A9D96C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835483} normal block at 0x000001AA78CF9620, 155 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) : {3835480} normal block at 0x000001AA78CCE3B0, 8 bytes long.
 Data: <  &#202;x&#170;   > 00 00 CA 78 AA 01 00 00 
{3834699} normal block at 0x000001AA78CF99A0, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001AA78CCE040, 8 bytes long.
 Data: <`K&#166;z&#170;   > 60 4B A6 7A AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001AA78CD0790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001AA78CC5650, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001AA78CD4FA0, 16 bytes long.
 Data: < _&#205;x&#170;           > 18 5F CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001AA78CD55E0, 16 bytes long.
 Data: <&#240;^&#205;x&#170;           > F0 5E CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001AA78CCFA00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001AA78CD5810, 16 bytes long.
 Data: <&#200;^&#205;x&#170;           > C8 5E CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001AA78CD4F50, 16 bytes long.
 Data: <&#160;^&#205;x&#170;           > A0 5E CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001AA78CD4F00, 16 bytes long.
 Data: <x^&#205;x&#170;           > 78 5E CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001AA78CD51D0, 16 bytes long.
 Data: <P^&#205;x&#170;           > 50 5E CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AA78CD47B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001AA78CD5860, 16 bytes long.
 Data: <x&#221;&#204;x&#170;           > 78 DD CC 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA78CCF460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001AA78CD4EB0, 16 bytes long.
 Data: <P&#221;&#204;x&#170;           > 50 DD CC 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AA78CD5AE0, 16 bytes long.
 Data: <(&#221;&#204;x&#170;           > 28 DD CC 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AA78CD4E60, 16 bytes long.
 Data: < &#221;&#204;x&#170;           > 00 DD CC 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AA78CD58B0, 16 bytes long.
 Data: <&#216;&#220;&#204;x&#170;           > D8 DC CC 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AA78CD5900, 16 bytes long.
 Data: <&#176;&#220;&#204;x&#170;           > B0 DC CC 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA78CD5770, 16 bytes long.
 Data: < &#220;&#204;x&#170;           > 88 DC CC 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AA78CCFBE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001AA78CD4C30, 16 bytes long.
 Data: <`&#220;&#204;x&#170;           > 60 DC CC 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA78CCDC60, 320 bytes long.
 Data: <0L&#205;x&#170;   &#224;&#251;&#204;x&#170;   > 30 4C CD 78 AA 01 00 00 E0 FB CC 78 AA 01 00 00 
{276} normal block at 0x000001AA78CD5A40, 16 bytes long.
 Data: <0^&#205;x&#170;           > 30 5E CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AA78CD57C0, 16 bytes long.
 Data: < ^&#205;x&#170;           > 08 5E CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AA78CCF100, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001AA78CD54F0, 16 bytes long.
 Data: <&#224;]&#205;x&#170;           > E0 5D CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AA78CCFCA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001AA78CD4D20, 16 bytes long.
 Data: <(]&#205;x&#170;           > 28 5D CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AA78CD50E0, 16 bytes long.
 Data: < ]&#205;x&#170;           > 00 5D CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AA78CD4D70, 16 bytes long.
 Data: <&#216;\&#205;x&#170;           > D8 5C CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001AA78CD5B30, 16 bytes long.
 Data: <&#176;\&#205;x&#170;           > B0 5C CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AA78CD4E10, 16 bytes long.
 Data: < \&#205;x&#170;           > 88 5C CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA78CD4DC0, 16 bytes long.
 Data: <`\&#205;x&#170;           > 60 5C CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA78CD5220, 16 bytes long.
 Data: <`F&#205;x&#170;           > 60 46 CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001AA78CD4660, 40 bytes long.
 Data: < R&#205;x&#170;   &#192;&#150; z&#170;   > 20 52 CD 78 AA 01 00 00 C0 96 9D 7A AA 01 00 00 
{262} normal block at 0x000001AA78CD5130, 16 bytes long.
 Data: <@\&#205;x&#170;           > 40 5C CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AA78CD5180, 16 bytes long.
 Data: < \&#205;x&#170;           > 18 5C CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AA78CCF7C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001AA78CD56D0, 16 bytes long.
 Data: <&#240;[&#205;x&#170;           > F0 5B CD 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AA78CD5BF0, 992 bytes long.
 Data: <&#208;V&#205;x&#170;   &#192;&#247;&#204;x&#170;   > D0 56 CD 78 AA 01 00 00 C0 F7 CC 78 AA 01 00 00 
{94} normal block at 0x000001AA78CCFDC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001AA78CCE540, 16 bytes long.
 Data: <&#176;&#239;&#203;x&#170;           > B0 EF CB 78 AA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001AA78CBEFB0, 40 bytes long.
 Data: <@&#229;&#204;x&#170;   &#192;&#253;&#204;x&#170;   > 40 E5 CC 78 AA 01 00 00 C0 FD CC 78 AA 01 00 00 
{71} normal block at 0x000001AA78CCEA40, 16 bytes long.
 Data: < &#234;#A&#247;           > 80 EA 23 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001AA78CCE950, 16 bytes long.
 Data: <@&#233;#A&#247;           > 40 E9 23 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001AA78CCE450, 16 bytes long.
 Data: <&#248;W A&#247;           > F8 57 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001AA78CCE720, 16 bytes long.
 Data: <&#216;W A&#247;           > D8 57 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001AA78CCDFA0, 16 bytes long.
 Data: <P  A&#247;           > 50 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001AA78CCEAE0, 16 bytes long.
 Data: <0  A&#247;           > 30 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001AA78CCE400, 16 bytes long.
 Data: <&#224;  A&#247;           > E0 02 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001AA78CCEDB0, 16 bytes long.
 Data: <   A&#247;           > 10 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001AA78CCDFF0, 16 bytes long.
 Data: <p  A&#247;           > 70 04 20 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AA78CCEC70, 16 bytes long.
 Data: < &#192; A&#247;           > 18 C0 1E 41 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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