Task 38700093

Name test_937-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND8160_0
Workunit 31640427
Created 6 Nov 2026, 21:44:22 UTC
Sent 6 Nov 2026, 21:44:27 UTC
Report deadline 11 Nov 2026, 21:44:27 UTC
Received 6 Nov 2026, 23:45:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603717
Run time 1 hours 52 min 43 sec
CPU time 1 hours 51 min 29 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,238.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 707.45 MB
Peak swap size 12.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:52:18 (17564): wrapper (7.9.26016): starting
22:52:18 (17564): 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
22:52:20 (17564): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:52:20 (17564): 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\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 'C:\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
00:44:05 (17564): C:/Windows/system32/cmd.exe exited; CPU time 6689.578125
00:44:05 (17564): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 125811415 bytes.
Dumping objects ->
{3835249} normal block at 0x0000018D89719220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000018D89718C00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000018D89718B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835216} normal block at 0x0000018D89718F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000018D897196F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835174} normal block at 0x0000018D8B3D79D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835163} normal block at 0x0000018D896F1320, 235 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) : {3835160} normal block at 0x0000018D896E8140, 8 bytes long.
 Data: <  i&#137;    > 00 00 69 89 8D 01 00 00 
{3834554} normal block at 0x0000018D896F1450, 235 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 0x0000018D896E75B0, 8 bytes long.
 Data: < :F&#139;    > 20 3A 46 8B 8D 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000018D896F4340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018D896DB4B0, 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 0x0000018D896F5C40, 16 bytes long.
 Data: <&#232;ho&#137;            > E8 68 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018D896F5BA0, 16 bytes long.
 Data: <&#192;ho&#137;            > C0 68 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018D896EE390, 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 0x0000018D896F5B50, 16 bytes long.
 Data: < ho&#137;            > 98 68 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018D896F5AB0, 16 bytes long.
 Data: <pho&#137;            > 70 68 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018D896F5970, 16 bytes long.
 Data: <Hho&#137;            > 48 68 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018D896F5830, 16 bytes long.
 Data: < ho&#137;            > 20 68 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018D896EC050, 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 0x0000018D896F5740, 16 bytes long.
 Data: <&#216;&#212;n&#137;            > D8 D4 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018D896ED850, 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 0x0000018D896F5600, 16 bytes long.
 Data: <&#176;&#212;n&#137;            > B0 D4 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018D896F56F0, 16 bytes long.
 Data: < &#212;n&#137;            > 88 D4 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018D896F6140, 16 bytes long.
 Data: <`&#212;n&#137;            > 60 D4 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018D896F60F0, 16 bytes long.
 Data: <8&#212;n&#137;            > 38 D4 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018D896F6550, 16 bytes long.
 Data: < &#212;n&#137;            > 10 D4 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018D896F5F10, 16 bytes long.
 Data: <&#232;&#211;n&#137;            > E8 D3 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018D896EDA90, 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 0x0000018D896F5E20, 16 bytes long.
 Data: <&#192;&#211;n&#137;            > C0 D3 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018D896ED3C0, 320 bytes long.
 Data: < ^o&#137;     &#218;n&#137;    > 20 5E 6F 89 8D 01 00 00 90 DA 6E 89 8D 01 00 00 
{269} normal block at 0x0000018D896F59C0, 16 bytes long.
 Data: < ho&#137;            > 00 68 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018D896F5650, 16 bytes long.
 Data: <&#216;go&#137;            > D8 67 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018D896EE330, 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 0x0000018D896F5BF0, 16 bytes long.
 Data: <&#176;go&#137;            > B0 67 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018D896ED730, 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 0x0000018D896F62D0, 16 bytes long.
 Data: <&#248;fo&#137;            > F8 66 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018D896F5920, 16 bytes long.
 Data: <&#208;fo&#137;            > D0 66 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018D896F64B0, 16 bytes long.
 Data: <&#168;fo&#137;            > A8 66 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018D896F6500, 16 bytes long.
 Data: < fo&#137;            > 80 66 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018D896F58D0, 16 bytes long.
 Data: <Xfo&#137;            > 58 66 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018D896F5880, 16 bytes long.
 Data: <0fo&#137;            > 30 66 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018D896F6280, 16 bytes long.
 Data: <&#224;&#191;n&#137;            > E0 BF 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018D896EBFE0, 40 bytes long.
 Data: < bo&#137;    &#208;y=&#139;    > 80 62 6F 89 8D 01 00 00 D0 79 3D 8B 8D 01 00 00 
{255} normal block at 0x0000018D896F57E0, 16 bytes long.
 Data: < fo&#137;            > 10 66 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000018D896F5D30, 16 bytes long.
 Data: <&#232;eo&#137;            > E8 65 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018D896EDB50, 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 0x0000018D896F5D80, 16 bytes long.
 Data: <&#192;eo&#137;            > C0 65 6F 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000018D896F65C0, 992 bytes long.
 Data: < ]o&#137;    P&#219;n&#137;    > 80 5D 6F 89 8D 01 00 00 50 DB 6E 89 8D 01 00 00 
{87} normal block at 0x0000018D896EDC10, 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 0x0000018D896E7C40, 16 bytes long.
 Data: <`&#195;n&#137;            > 60 C3 6E 89 8D 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000018D896EC360, 40 bytes long.
 Data: <@|n&#137;     &#220;n&#137;    > 40 7C 6E 89 8D 01 00 00 10 DC 6E 89 8D 01 00 00 
{64} normal block at 0x0000018D896E7B50, 16 bytes long.
 Data: < &#234;&#165; &#247;           > 80 EA A5 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018D896E77E0, 16 bytes long.
 Data: <@&#233;&#165; &#247;           > 40 E9 A5 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018D896E7790, 16 bytes long.
 Data: <&#248;W&#162; &#247;           > F8 57 A2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018D896E7B00, 16 bytes long.
 Data: <&#216;W&#162; &#247;           > D8 57 A2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018D896E8230, 16 bytes long.
 Data: <P &#162; &#247;           > 50 04 A2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018D896E7560, 16 bytes long.
 Data: <0 &#162; &#247;           > 30 04 A2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018D896E8000, 16 bytes long.
 Data: <&#224; &#162; &#247;           > E0 02 A2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018D896E7740, 16 bytes long.
 Data: <  &#162; &#247;           > 10 04 A2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000018D896E7BA0, 16 bytes long.
 Data: <p &#162; &#247;           > 70 04 A2 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000018D896E7FB0, 16 bytes long.
 Data: < &#192;&#160; &#247;           > 18 C0 A0 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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