Task 38679976

Name test_647-GPUGRID_TEST_ATM_40STEP_20261023-9-40-RND9540_0
Workunit 31621726
Created 26 Oct 2026, 22:23:59 UTC
Sent 26 Oct 2026, 22:24:04 UTC
Report deadline 31 Oct 2026, 22:24:04 UTC
Received 26 Oct 2026, 23:40:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 25 min 33 sec
CPU time 25 min 19 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 30,032.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 729.16 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:15:19 (17116): wrapper (7.9.26016): starting
00:15:19 (17116): 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
00:15:20 (17116): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:15:20 (17116): 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\1\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\1\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
00:40:05 (17116): C:/Windows/system32/cmd.exe exited; CPU time 1519.328125
00:40:05 (17116): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 19856805 bytes.
Dumping objects ->
{3835270} normal block at 0x000001FCD2AC6100, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x000001FCD2AC5C30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x000001FCD2AC5BC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x000001FCD2AC6250, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x000001FCD2AC5920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x000001FCD46EC980, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x000001FCD4671990, 160 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) : {3835181} normal block at 0x000001FCD2A969A0, 8 bytes long.
 Data: <  M&#212;&#252;   > 00 00 4D D4 FC 01 00 00 
{3834569} normal block at 0x000001FCD4672170, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001FCD2A970D0, 8 bytes long.
 Data: <`&#190;&#175;&#210;&#252;   > 60 BE AF D2 FC 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FCD2AA0FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FCD2A85D80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001FCD2AA25B0, 16 bytes long.
 Data: < 6&#170;&#210;&#252;           > 08 36 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FCD2AA2560, 16 bytes long.
 Data: <&#224;5&#170;&#210;&#252;           > E0 35 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FCD2A9D080, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001FCD2AA1FC0, 16 bytes long.
 Data: <&#184;5&#170;&#210;&#252;           > B8 35 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FCD2AA2BF0, 16 bytes long.
 Data: < 5&#170;&#210;&#252;           > 90 35 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FCD2AA21F0, 16 bytes long.
 Data: <h5&#170;&#210;&#252;           > 68 35 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FCD2AA2510, 16 bytes long.
 Data: <@5&#170;&#210;&#252;           > 40 35 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FCD2A9E800, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001FCD2AA1F20, 16 bytes long.
 Data: < ]&#168;&#210;&#252;           > 18 5D A8 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FCD2A9C960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001FCD2AA24C0, 16 bytes long.
 Data: <&#240;\&#168;&#210;&#252;           > F0 5C A8 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FCD2AA2150, 16 bytes long.
 Data: <&#200;\&#168;&#210;&#252;           > C8 5C A8 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FCD2AA2BA0, 16 bytes long.
 Data: <&#160;\&#168;&#210;&#252;           > A0 5C A8 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FCD2AA2A10, 16 bytes long.
 Data: <x\&#168;&#210;&#252;           > 78 5C A8 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FCD2AA2420, 16 bytes long.
 Data: <P\&#168;&#210;&#252;           > 50 5C A8 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FCD2AA2D30, 16 bytes long.
 Data: <(\&#168;&#210;&#252;           > 28 5C A8 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FCD2A9D500, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001FCD2AA2E20, 16 bytes long.
 Data: < \&#168;&#210;&#252;           > 00 5C A8 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FCD2A85C00, 320 bytes long.
 Data: < .&#170;&#210;&#252;    &#213;&#169;&#210;&#252;   > 20 2E AA D2 FC 01 00 00 00 D5 A9 D2 FC 01 00 00 
{274} normal block at 0x000001FCD2AA29C0, 16 bytes long.
 Data: < 5&#170;&#210;&#252;           > 20 35 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FCD2AA28D0, 16 bytes long.
 Data: <&#248;4&#170;&#210;&#252;           > F8 34 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FCD2A9CC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001FCD2AA2D80, 16 bytes long.
 Data: <&#208;4&#170;&#210;&#252;           > D0 34 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FCD2A9D2C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001FCD2AA2B50, 16 bytes long.
 Data: < 4&#170;&#210;&#252;           > 18 34 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FCD2AA2A60, 16 bytes long.
 Data: <&#240;3&#170;&#210;&#252;           > F0 33 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FCD2AA2290, 16 bytes long.
 Data: <&#200;3&#170;&#210;&#252;           > C8 33 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FCD2AA2CE0, 16 bytes long.
 Data: <&#160;3&#170;&#210;&#252;           > A0 33 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FCD2AA2240, 16 bytes long.
 Data: <x3&#170;&#210;&#252;           > 78 33 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FCD2AA2B00, 16 bytes long.
 Data: <P3&#170;&#210;&#252;           > 50 33 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FCD2AA23D0, 16 bytes long.
 Data: < &#239;&#169;&#210;&#252;           > 00 EF A9 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FCD2A9EF00, 40 bytes long.
 Data: <&#208;#&#170;&#210;&#252;    &#201;n&#212;&#252;   > D0 23 AA D2 FC 01 00 00 80 C9 6E D4 FC 01 00 00 
{260} normal block at 0x000001FCD2AA2010, 16 bytes long.
 Data: <03&#170;&#210;&#252;           > 30 33 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FCD2AA2790, 16 bytes long.
 Data: < 3&#170;&#210;&#252;           > 08 33 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FCD2A9D020, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001FCD2AA2380, 16 bytes long.
 Data: <&#224;2&#170;&#210;&#252;           > E0 32 AA D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FCD2AA32E0, 992 bytes long.
 Data: < #&#170;&#210;&#252;    &#208;&#169;&#210;&#252;   > 80 23 AA D2 FC 01 00 00 20 D0 A9 D2 FC 01 00 00 
{92} normal block at 0x000001FCD2A9CDE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001FCD2A96630, 16 bytes long.
 Data: < &#238;&#169;&#210;&#252;           > 20 EE A9 D2 FC 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FCD2A9EE20, 40 bytes long.
 Data: <0f&#169;&#210;&#252;   &#224;&#205;&#169;&#210;&#252;   > 30 66 A9 D2 FC 01 00 00 E0 CD A9 D2 FC 01 00 00 
{69} normal block at 0x000001FCD2A96E00, 16 bytes long.
 Data: < &#234;&#171;&#191;&#246;           > 80 EA AB BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FCD2A97170, 16 bytes long.
 Data: <@&#233;&#171;&#191;&#246;           > 40 E9 AB BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FCD2A97260, 16 bytes long.
 Data: <&#248;W&#168;&#191;&#246;           > F8 57 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FCD2A96C70, 16 bytes long.
 Data: <&#216;W&#168;&#191;&#246;           > D8 57 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FCD2A96F90, 16 bytes long.
 Data: <P &#168;&#191;&#246;           > 50 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FCD2A96590, 16 bytes long.
 Data: <0 &#168;&#191;&#246;           > 30 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FCD2A96D60, 16 bytes long.
 Data: <&#224; &#168;&#191;&#246;           > E0 02 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FCD2A96900, 16 bytes long.
 Data: <  &#168;&#191;&#246;           > 10 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FCD2A97300, 16 bytes long.
 Data: <p &#168;&#191;&#246;           > 70 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FCD2A96F40, 16 bytes long.
 Data: < &#192;&#166;&#191;&#246;           > 18 C0 A6 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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