Task 38681012

Name test_634-GPUGRID_TEST_ATM_40STEP_20261023-14-40-RND7134_0
Workunit 31622702
Created 27 Oct 2026, 2:14:56 UTC
Sent 27 Oct 2026, 2:14:59 UTC
Report deadline 1 Nov 2026, 2:14:59 UTC
Received 27 Oct 2026, 5:38:29 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650214
Run time 1 hours 2 min 17 sec
CPU time 1 hours 2 min 17 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 701.65 MB
Peak swap size 11.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:32:25 (15376): wrapper (7.9.26016): starting
05:32:25 (15376): 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
05:32:27 (15376): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:32:27 (15376): 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\29\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\29\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
06:37:36 (15376): C:/Windows/system32/cmd.exe exited; CPU time 3737.343750
06:37:36 (15376): 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: 58484255 bytes.
Dumping objects ->
{3835271} normal block at 0x000002BDB710CB00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x000002BDB710CDA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x000002BDB710C630, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835238} normal block at 0x000002BDB710CD30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x000002BDB710C7F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835196} normal block at 0x000002BDB71AB910, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x000002BDB720DA70, 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) : {3835182} normal block at 0x000002BDB54E7290, 8 bytes long.
 Data: <  K&#181;&#189;   > 00 00 4B B5 BD 02 00 00 
{3834555} normal block at 0x000002BDB720D020, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002BDB54E7100, 8 bytes long.
 Data: <`[U&#181;&#189;   > 60 5B 55 B5 BD 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002BDB54F1190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BDB54DAE10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002BDB54F2310, 16 bytes long.
 Data: < 6O&#181;&#189;           > 88 36 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BDB54F2C20, 16 bytes long.
 Data: <`6O&#181;&#189;           > 60 36 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BDB54ED1E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002BDB54F2EF0, 16 bytes long.
 Data: <86O&#181;&#189;           > 38 36 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BDB54F2BD0, 16 bytes long.
 Data: < 6O&#181;&#189;           > 10 36 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BDB54F29F0, 16 bytes long.
 Data: <&#232;5O&#181;&#189;           > E8 35 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BDB54F2360, 16 bytes long.
 Data: <&#192;5O&#181;&#189;           > C0 35 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BDB54EB4C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002BDB54F2090, 16 bytes long.
 Data: <&#184;&#196;N&#181;&#189;           > B8 C4 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BDB54ED120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002BDB54F2D10, 16 bytes long.
 Data: < &#196;N&#181;&#189;           > 90 C4 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BDB54F2860, 16 bytes long.
 Data: <h&#196;N&#181;&#189;           > 68 C4 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BDB54F27C0, 16 bytes long.
 Data: <@&#196;N&#181;&#189;           > 40 C4 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BDB54F2900, 16 bytes long.
 Data: < &#196;N&#181;&#189;           > 18 C4 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BDB54F2B80, 16 bytes long.
 Data: <&#240;&#195;N&#181;&#189;           > F0 C3 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BDB54F2B30, 16 bytes long.
 Data: <&#200;&#195;N&#181;&#189;           > C8 C3 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BDB54ED180, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002BDB54F2720, 16 bytes long.
 Data: <&#160;&#195;N&#181;&#189;           > A0 C3 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BDB54EC3A0, 320 bytes long.
 Data: < 'O&#181;&#189;    &#209;N&#181;&#189;   > 20 27 4F B5 BD 02 00 00 80 D1 4E B5 BD 02 00 00 
{269} normal block at 0x000002BDB54F2770, 16 bytes long.
 Data: <&#160;5O&#181;&#189;           > A0 35 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BDB54F2680, 16 bytes long.
 Data: <x5O&#181;&#189;           > 78 35 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BDB54ED060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002BDB54F2540, 16 bytes long.
 Data: <P5O&#181;&#189;           > 50 35 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BDB54ED5A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002BDB54F21D0, 16 bytes long.
 Data: < 4O&#181;&#189;           > 98 34 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002BDB54F2DB0, 16 bytes long.
 Data: <p4O&#181;&#189;           > 70 34 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BDB54F2EA0, 16 bytes long.
 Data: <H4O&#181;&#189;           > 48 34 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BDB54F28B0, 16 bytes long.
 Data: < 4O&#181;&#189;           > 20 34 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002BDB54F2AE0, 16 bytes long.
 Data: <&#248;3O&#181;&#189;           > F8 33 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BDB54F22C0, 16 bytes long.
 Data: <&#208;3O&#181;&#189;           > D0 33 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002BDB54F26D0, 16 bytes long.
 Data: <&#160;&#181;N&#181;&#189;           > A0 B5 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BDB54EB5A0, 40 bytes long.
 Data: <&#208;&O&#181;&#189;    &#185; &#183;&#189;   > D0 26 4F B5 BD 02 00 00 10 B9 1A B7 BD 02 00 00 
{255} normal block at 0x000002BDB54F2630, 16 bytes long.
 Data: <&#176;3O&#181;&#189;           > B0 33 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002BDB54F2810, 16 bytes long.
 Data: < 3O&#181;&#189;           > 88 33 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002BDB54ED540, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002BDB54F2180, 16 bytes long.
 Data: <`3O&#181;&#189;           > 60 33 4F B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002BDB54F3360, 992 bytes long.
 Data: < !O&#181;&#189;   @&#213;N&#181;&#189;   > 80 21 4F B5 BD 02 00 00 40 D5 4E B5 BD 02 00 00 
{87} normal block at 0x000002BDB54ECAC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002BDB54E6390, 16 bytes long.
 Data: < &#182;N&#181;&#189;           > 80 B6 4E B5 BD 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002BDB54EB680, 40 bytes long.
 Data: < cN&#181;&#189;   &#192;&#202;N&#181;&#189;   > 90 63 4E B5 BD 02 00 00 C0 CA 4E B5 BD 02 00 00 
{64} normal block at 0x000002BDB54E69D0, 16 bytes long.
 Data: < &#234;&#249;&#249;&#247;           > 80 EA F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BDB54E6B60, 16 bytes long.
 Data: <@&#233;&#249;&#249;&#247;           > 40 E9 F9 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BDB54E6ED0, 16 bytes long.
 Data: <&#248;W&#246;&#249;&#247;           > F8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BDB54E6980, 16 bytes long.
 Data: <&#216;W&#246;&#249;&#247;           > D8 57 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BDB54E6660, 16 bytes long.
 Data: <P &#246;&#249;&#247;           > 50 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002BDB54E6610, 16 bytes long.
 Data: <0 &#246;&#249;&#247;           > 30 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002BDB54E6570, 16 bytes long.
 Data: <&#224; &#246;&#249;&#247;           > E0 02 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002BDB54E6E80, 16 bytes long.
 Data: <  &#246;&#249;&#247;           > 10 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002BDB54E6C50, 16 bytes long.
 Data: <p &#246;&#249;&#247;           > 70 04 F6 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002BDB54E6930, 16 bytes long.
 Data: < &#192;&#244;&#249;&#247;           > 18 C0 F4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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