Task 38676720

Name test_763-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND2731_0
Workunit 31618620
Created 26 Oct 2026, 12:08:17 UTC
Sent 26 Oct 2026, 12:08:21 UTC
Report deadline 31 Oct 2026, 12:08:21 UTC
Received 26 Oct 2026, 13:10:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575233
Run time 30 min 7 sec
CPU time 27 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,247.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.21 MB
Peak swap size 9.79 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:41:12 (63820): wrapper (7.9.26016): starting
13:41:12 (63820): 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
13:41:13 (63820): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:41:13 (63820): 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 'D:\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 'D:\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
14:09:49 (63820): C:/Windows/system32/cmd.exe exited; CPU time 1658.046875
14:09:49 (63820): 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: 37784127 bytes.
Dumping objects ->
{3835278} normal block at 0x000001D8571A77C0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001D8571A7BB0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001D8570D5570, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000001D8570D5420, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001D8570D5340, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000001D858DE7000, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835190} normal block at 0x000001D8570CA8E0, 8 bytes long.
 Data: <  [W&#216;   > 00 00 5B 57 D8 01 00 00 
{3833975} normal block at 0x000001D8570CACF0, 8 bytes long.
 Data: < F&#228;X&#216;   > 00 46 E4 58 D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001D8570D2020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001D8570C64E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001D8570D6550, 16 bytes long.
 Data: <Xq W&#216;           > 58 71 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001D8570D6230, 16 bytes long.
 Data: <0q W&#216;           > 30 71 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D8570CF090, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001D8570D6B40, 16 bytes long.
 Data: < q W&#216;           > 08 71 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001D8570D6AA0, 16 bytes long.
 Data: <&#224;p W&#216;           > E0 70 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D8570D6960, 16 bytes long.
 Data: <&#184;p W&#216;           > B8 70 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D8570D60A0, 16 bytes long.
 Data: < p W&#216;           > 90 70 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D8570D5260, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001D8570D63C0, 16 bytes long.
 Data: <x&#249; W&#216;           > 78 F9 0B 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D8570CEA30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001D8570D6D20, 16 bytes long.
 Data: <P&#249; W&#216;           > 50 F9 0B 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D8570D6050, 16 bytes long.
 Data: <(&#249; W&#216;           > 28 F9 0B 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D8570D6910, 16 bytes long.
 Data: < &#249; W&#216;           > 00 F9 0B 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D8570D60F0, 16 bytes long.
 Data: <&#216;&#248; W&#216;           > D8 F8 0B 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D8570D65A0, 16 bytes long.
 Data: <&#176;&#248; W&#216;           > B0 F8 0B 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D8570D6000, 16 bytes long.
 Data: < &#248; W&#216;           > 88 F8 0B 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D8570CF030, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001D8570D64B0, 16 bytes long.
 Data: <`&#248; W&#216;           > 60 F8 0B 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D8570BF860, 320 bytes long.
 Data: <&#176;d W&#216;   0&#240; W&#216;   > B0 64 0D 57 D8 01 00 00 30 F0 0C 57 D8 01 00 00 
{283} normal block at 0x000001D8570D62D0, 16 bytes long.
 Data: <pp W&#216;           > 70 70 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D8570D6500, 16 bytes long.
 Data: <Hp W&#216;           > 48 70 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D8570CF210, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001D8570D6870, 16 bytes long.
 Data: < p W&#216;           > 20 70 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D8570CF1B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001D8570D5F60, 16 bytes long.
 Data: <ho W&#216;           > 68 6F 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D8570D68C0, 16 bytes long.
 Data: <@o W&#216;           > 40 6F 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D8570D6280, 16 bytes long.
 Data: < o W&#216;           > 18 6F 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D8570D5EC0, 16 bytes long.
 Data: <&#240;n W&#216;           > F0 6E 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D8570D6370, 16 bytes long.
 Data: <&#200;n W&#216;           > C8 6E 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D8570D6AF0, 16 bytes long.
 Data: <&#160;n W&#216;           > A0 6E 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D8570D6A50, 16 bytes long.
 Data: <&#224;U W&#216;           > E0 55 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D8570D55E0, 40 bytes long.
 Data: <Pj W&#216;    p&#222;X&#216;   > 50 6A 0D 57 D8 01 00 00 00 70 DE 58 D8 01 00 00 
{269} normal block at 0x000001D8570D69B0, 16 bytes long.
 Data: < n W&#216;           > 80 6E 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D8570D5F10, 16 bytes long.
 Data: <Xn W&#216;           > 58 6E 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D8570CF0F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001D8570D6C80, 16 bytes long.
 Data: <0n W&#216;           > 30 6E 0D 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D8570D6E30, 992 bytes long.
 Data: < l W&#216;   &#240;&#240; W&#216;   > 80 6C 0D 57 D8 01 00 00 F0 F0 0C 57 D8 01 00 00 
{101} normal block at 0x000001D8570CEBB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001D8570CAE80, 16 bytes long.
 Data: <0&#200; W&#216;           > 30 C8 0B 57 D8 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001D8570BC830, 40 bytes long.
 Data: < &#174; W&#216;   &#176;&#235; W&#216;   > 80 AE 0C 57 D8 01 00 00 B0 EB 0C 57 D8 01 00 00 
{78} normal block at 0x000001D8570CB2E0, 16 bytes long.
 Data: < &#234;)n&#247;           > 80 EA 29 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001D8570CAA20, 16 bytes long.
 Data: <@&#233;)n&#247;           > 40 E9 29 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D8570CB290, 16 bytes long.
 Data: <&#248;W&n&#247;           > F8 57 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D8570CAD90, 16 bytes long.
 Data: <&#216;W&n&#247;           > D8 57 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D8570CB240, 16 bytes long.
 Data: <P &n&#247;           > 50 04 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D8570CAC50, 16 bytes long.
 Data: <0 &n&#247;           > 30 04 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D8570CAB60, 16 bytes long.
 Data: <&#224; &n&#247;           > E0 02 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D8570CB1F0, 16 bytes long.
 Data: <  &n&#247;           > 10 04 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D8570CACA0, 16 bytes long.
 Data: <p &n&#247;           > 70 04 26 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D8570CAAC0, 16 bytes long.
 Data: < &#192;$n&#247;           > 18 C0 24 6E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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