Task 38700151

Name test_976-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND2341_0
Workunit 31640476
Created 7 Nov 2026, 11:06:50 UTC
Sent 7 Nov 2026, 11:06:55 UTC
Report deadline 12 Nov 2026, 11:06:55 UTC
Received 7 Nov 2026, 12:19:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 591223
Run time 1 hours 10 min 54 sec
CPU time 1 hours 5 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,066.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 711.24 MB
Peak swap size 6.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:10:16 (39892): wrapper (7.9.26016): starting
06:10:16 (39892): 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
06:10:21 (39892): Library/usr/bin/tar.exe exited; CPU time 0.046875
06:10:21 (39892): 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\2\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\2\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
07:18:49 (39892): C:/Windows/system32/cmd.exe exited; CPU time 3902.593750
07:18:49 (39892): called boinc_finish(0)
0 bytes in 0 Free Blocks.
526 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: 87007199 bytes.
Dumping objects ->
{3835243} normal block at 0x000002042F079040, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000002042F0799E0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835221} normal block at 0x000002042F0796D0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835210} normal block at 0x000002042F079970, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000002042F078E10, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835168} normal block at 0x000002042F078580, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835157} normal block at 0x000002042D47D390, 135 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) : {3835154} normal block at 0x000002042D41E570, 8 bytes long.
 Data: <  9-    > 00 00 39 2D 04 02 00 00 
{3834554} normal block at 0x000002042D47C5C0, 135 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x000002042D41DB20, 8 bytes long.
 Data: < R /    > 00 52 0F 2F 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002042D415B90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002042D416FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002042D425A60, 16 bytes long.
 Data: <xeB-            > 78 65 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002042D425830, 16 bytes long.
 Data: <PeB-            > 50 65 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002042D420070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002042D425F60, 16 bytes long.
 Data: <(eB-            > 28 65 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002042D4255B0, 16 bytes long.
 Data: < eB-            > 00 65 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002042D4252E0, 16 bytes long.
 Data: <&#216;dB-            > D8 64 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002042D425970, 16 bytes long.
 Data: <&#176;dB-            > B0 64 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002042D423E30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002042D425E20, 16 bytes long.
 Data: <X&#204;@-            > 58 CC 40 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002042D41F8F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002042D4257E0, 16 bytes long.
 Data: <0&#204;@-            > 30 CC 40 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002042D425D30, 16 bytes long.
 Data: < &#204;@-            > 08 CC 40 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002042D425D80, 16 bytes long.
 Data: <&#224;&#203;@-            > E0 CB 40 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002042D4261E0, 16 bytes long.
 Data: <&#184;&#203;@-            > B8 CB 40 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002042D426140, 16 bytes long.
 Data: < &#203;@-            > 90 CB 40 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002042D425CE0, 16 bytes long.
 Data: <h&#203;@-            > 68 CB 40 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002042D41FC50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002042D425EC0, 16 bytes long.
 Data: <@&#203;@-            > 40 CB 40 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002042D40CB40, 320 bytes long.
 Data: <&#192;^B-    P&#252;A-    > C0 5E 42 2D 04 02 00 00 50 FC 41 2D 04 02 00 00 
{278} normal block at 0x000002042D4259C0, 16 bytes long.
 Data: < dB-            > 90 64 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002042D4256A0, 16 bytes long.
 Data: <hdB-            > 68 64 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002042D420430, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002042D425C90, 16 bytes long.
 Data: <@dB-            > 40 64 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002042D420130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002042D425B00, 16 bytes long.
 Data: < cB-            > 88 63 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002042D4256F0, 16 bytes long.
 Data: <`cB-            > 60 63 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002042D425790, 16 bytes long.
 Data: <8cB-            > 38 63 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002042D425510, 16 bytes long.
 Data: < cB-            > 10 63 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002042D426050, 16 bytes long.
 Data: <&#232;bB-            > E8 62 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002042D425F10, 16 bytes long.
 Data: <&#192;bB-            > C0 62 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002042D425FB0, 16 bytes long.
 Data: < ;B-            > 90 3B 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002042D423B90, 40 bytes long.
 Data: <&#176;_B-     &#133; /    > B0 5F 42 2D 04 02 00 00 80 85 07 2F 04 02 00 00 
{264} normal block at 0x000002042D425740, 16 bytes long.
 Data: <&#160;bB-            > A0 62 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002042D4260F0, 16 bytes long.
 Data: <xbB-            > 78 62 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002042D420670, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002042D426190, 16 bytes long.
 Data: <PbB-            > 50 62 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002042D426250, 992 bytes long.
 Data: < aB-    p B-    > 90 61 42 2D 04 02 00 00 70 06 42 2D 04 02 00 00 
{96} normal block at 0x000002042D41FB90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002042D41EA70, 16 bytes long.
 Data: < ?B-            > 10 3F 42 2D 04 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002042D423F10, 40 bytes long.
 Data: <p&#234;A-     &#251;A-    > 70 EA 41 2D 04 02 00 00 90 FB 41 2D 04 02 00 00 
{73} normal block at 0x000002042D41E9D0, 16 bytes long.
 Data: < &#234;&#253;&#139;&#247;           > 80 EA FD 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002042D41E2A0, 16 bytes long.
 Data: <@&#233;&#253;&#139;&#247;           > 40 E9 FD 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002042D41E3E0, 16 bytes long.
 Data: <&#248;W&#250;&#139;&#247;           > F8 57 FA 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002042D41DEE0, 16 bytes long.
 Data: <&#216;W&#250;&#139;&#247;           > D8 57 FA 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002042D41DD00, 16 bytes long.
 Data: <P &#250;&#139;&#247;           > 50 04 FA 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002042D41E980, 16 bytes long.
 Data: <0 &#250;&#139;&#247;           > 30 04 FA 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002042D41E930, 16 bytes long.
 Data: <&#224; &#250;&#139;&#247;           > E0 02 FA 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002042D41E8E0, 16 bytes long.
 Data: <  &#250;&#139;&#247;           > 10 04 FA 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002042D41E7A0, 16 bytes long.
 Data: <p &#250;&#139;&#247;           > 70 04 FA 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002042D41DDA0, 16 bytes long.
 Data: < &#192;&#248;&#139;&#247;           > 18 C0 F8 8B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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