Task 38668502

Name test_111-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND4126_0
Workunit 31611009
Created 25 Oct 2026, 11:57:23 UTC
Sent 25 Oct 2026, 11:57:27 UTC
Report deadline 30 Oct 2026, 11:57:27 UTC
Received 25 Oct 2026, 13:42:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652906
Run time 33 min 39 sec
CPU time 32 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,394.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.55 MB
Peak swap size 8.37 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:08:28 (51392): wrapper (7.9.26016): starting
09:08:28 (51392): 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
09:08:29 (51392): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:08:29 (51392): 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\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 'C:\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
09:41:39 (51392): C:/Windows/system32/cmd.exe exited; CPU time 1950.359375
09:41:39 (51392): 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: 44116221 bytes.
Dumping objects ->
{3835247} normal block at 0x000001D8CE6D0F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001D8CE6D0D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x000001D8CE6D1480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835214} normal block at 0x000001D8CC4D8270, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001D8CC4D8190, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835172} normal block at 0x000001D8CE683700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835159} normal block at 0x000001D8CC4CFEE0, 8 bytes long.
 Data: <  C&#204;&#216;   > 00 00 43 CC D8 01 00 00 
{3833953} normal block at 0x000001D8CC4D0930, 8 bytes long.
 Data: < &#230;m&#206;&#216;   > 00 E6 6D CE D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D8CC4DE3A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D8CC4C6910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D8CC4DC930, 16 bytes long.
 Data: < &#217;M&#204;&#216;           > 98 D9 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D8CC4DCED0, 16 bytes long.
 Data: <p&#217;M&#204;&#216;           > 70 D9 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D8CC4D7730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D8CC4DD420, 16 bytes long.
 Data: <H&#217;M&#204;&#216;           > 48 D9 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D8CC4DC8E0, 16 bytes long.
 Data: < &#217;M&#204;&#216;           > 20 D9 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D8CC4DC890, 16 bytes long.
 Data: <&#248;&#216;M&#204;&#216;           > F8 D8 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D8CC4DD3D0, 16 bytes long.
 Data: <&#208;&#216;M&#204;&#216;           > D0 D8 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D8CC4D7EF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D8CC4DCC50, 16 bytes long.
 Data: <&#248; M&#204;&#216;           > F8 0F 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D8CC4D6B90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D8CC4DCB10, 16 bytes long.
 Data: <&#208; M&#204;&#216;           > D0 0F 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D8CC4DC840, 16 bytes long.
 Data: <&#168; M&#204;&#216;           > A8 0F 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D8CC4DC7F0, 16 bytes long.
 Data: <  M&#204;&#216;           > 80 0F 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D8CC4DCDE0, 16 bytes long.
 Data: <X M&#204;&#216;           > 58 0F 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D8CC4DCD90, 16 bytes long.
 Data: <0 M&#204;&#216;           > 30 0F 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D8CC4DD330, 16 bytes long.
 Data: <  M&#204;&#216;           > 08 0F 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D8CC4D6D70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D8CC4DD4C0, 16 bytes long.
 Data: <&#224; M&#204;&#216;           > E0 0E 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D8CC4D0EE0, 320 bytes long.
 Data: <&#192;&#212;M&#204;&#216;   pmM&#204;&#216;   > C0 D4 4D CC D8 01 00 00 70 6D 4D CC D8 01 00 00 
{272} normal block at 0x000001D8CC4DD150, 16 bytes long.
 Data: <&#176;&#216;M&#204;&#216;           > B0 D8 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D8CC4DC7A0, 16 bytes long.
 Data: < &#216;M&#204;&#216;           > 88 D8 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D8CC4D7490, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D8CC4DCE80, 16 bytes long.
 Data: <`&#216;M&#204;&#216;           > 60 D8 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D8CC4D7910, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D8CC4DD2E0, 16 bytes long.
 Data: <&#168;&#215;M&#204;&#216;           > A8 D7 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D8CC4DC700, 16 bytes long.
 Data: < &#215;M&#204;&#216;           > 80 D7 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D8CC4DC6B0, 16 bytes long.
 Data: <X&#215;M&#204;&#216;           > 58 D7 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D8CC4DD600, 16 bytes long.
 Data: <0&#215;M&#204;&#216;           > 30 D7 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D8CC4DD5B0, 16 bytes long.
 Data: < &#215;M&#204;&#216;           > 08 D7 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D8CC4DCA70, 16 bytes long.
 Data: <&#224;&#214;M&#204;&#216;           > E0 D6 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D8CC4DD380, 16 bytes long.
 Data: < &#130;M&#204;&#216;           > 00 82 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D8CC4D8200, 40 bytes long.
 Data: < &#211;M&#204;&#216;    7h&#206;&#216;   > 80 D3 4D CC D8 01 00 00 00 37 68 CE D8 01 00 00 
{258} normal block at 0x000001D8CC4DD290, 16 bytes long.
 Data: <&#192;&#214;M&#204;&#216;           > C0 D6 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D8CC4DD240, 16 bytes long.
 Data: < &#214;M&#204;&#216;           > 98 D6 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D8CC4D6B30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D8CC4DD560, 16 bytes long.
 Data: <p&#214;M&#204;&#216;           > 70 D6 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D8CC4DD670, 992 bytes long.
 Data: <`&#213;M&#204;&#216;   0kM&#204;&#216;   > 60 D5 4D CC D8 01 00 00 30 6B 4D CC D8 01 00 00 
{90} normal block at 0x000001D8CC4D7610, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D8CC4D0840, 16 bytes long.
 Data: <0&#132;M&#204;&#216;           > 30 84 4D CC D8 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D8CC4D8430, 40 bytes long.
 Data: <@ M&#204;&#216;    vM&#204;&#216;   > 40 08 4D CC D8 01 00 00 10 76 4D CC D8 01 00 00 
{67} normal block at 0x000001D8CC4D07F0, 16 bytes long.
 Data: < &#234;&#169;&#146;&#247;           > 80 EA A9 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D8CC4D00C0, 16 bytes long.
 Data: <@&#233;&#169;&#146;&#247;           > 40 E9 A9 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D8CC4D07A0, 16 bytes long.
 Data: <&#248;W&#166;&#146;&#247;           > F8 57 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D8CC4D0B60, 16 bytes long.
 Data: <&#216;W&#166;&#146;&#247;           > D8 57 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D8CC4D0750, 16 bytes long.
 Data: <P &#166;&#146;&#247;           > 50 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D8CC4D0B10, 16 bytes long.
 Data: <0 &#166;&#146;&#247;           > 30 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D8CC4D0AC0, 16 bytes long.
 Data: <&#224; &#166;&#146;&#247;           > E0 02 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D8CC4D06B0, 16 bytes long.
 Data: <  &#166;&#146;&#247;           > 10 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D8CC4D0C00, 16 bytes long.
 Data: <p &#166;&#146;&#247;           > 70 04 A6 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D8CC4D0520, 16 bytes long.
 Data: < &#192;&#164;&#146;&#247;           > 18 C0 A4 92 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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