Task 38663217

Name test_719-GPUGRID_TEST_ATM_40STEP_20261023-5-40-RND6674_0
Workunit 31606440
Created 24 Oct 2026, 21:33:35 UTC
Sent 24 Oct 2026, 21:33:44 UTC
Report deadline 29 Oct 2026, 21:33:44 UTC
Received 24 Oct 2026, 22:20:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646363
Run time 43 min 50 sec
CPU time 40 min 20 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,611.60 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.85 MB
Peak swap size 3.75 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:35:29 (26728): wrapper (7.9.26016): starting
22:35:29 (26728): 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
22:35:30 (26728): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:35:30 (26728): 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\4\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\4\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
23:19:00 (26728): C:/Windows/system32/cmd.exe exited; CPU time 2420.046875
23:19:00 (26728): 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: 57587799 bytes.
Dumping objects ->
{3835471} normal block at 0x0000023BD9A692F0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835460} normal block at 0x0000023BD7E75480, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835449} normal block at 0x0000023BD7E754F0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835438} normal block at 0x0000023BD7E755D0, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835427} normal block at 0x0000023BD7E753A0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835396} normal block at 0x0000023BD9A76A00, 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) : {3835383} normal block at 0x0000023BD7E6F5F0, 8 bytes long.
 Data: <   &#216;;   > 00 00 18 D8 3B 02 00 00 
{3833963} normal block at 0x0000023BD7E70360, 8 bytes long.
 Data: <pW&#176;&#217;;   > 70 57 B0 D9 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023BD7E71DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023BD7E66300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000023BD7E76330, 16 bytes long.
 Data: < o&#231;&#215;;           > 88 6F E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023BD7E76AB0, 16 bytes long.
 Data: <`o&#231;&#215;;           > 60 6F E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023BD7E6DCD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000023BD7E76A60, 16 bytes long.
 Data: <8o&#231;&#215;;           > 38 6F E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023BD7E76A10, 16 bytes long.
 Data: < o&#231;&#215;;           > 10 6F E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023BD7E75ED0, 16 bytes long.
 Data: <&#232;n&#231;&#215;;           > E8 6E E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023BD7E769C0, 16 bytes long.
 Data: <&#192;n&#231;&#215;;           > C0 6E E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023BD7E75720, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000023BD7E76600, 16 bytes long.
 Data: <X&#242;&#229;&#215;;           > 58 F2 E5 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023BD7E6DC10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000023BD7E76BA0, 16 bytes long.
 Data: <0&#242;&#229;&#215;;           > 30 F2 E5 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023BD7E75E80, 16 bytes long.
 Data: < &#242;&#229;&#215;;           > 08 F2 E5 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023BD7E762E0, 16 bytes long.
 Data: <&#224;&#241;&#229;&#215;;           > E0 F1 E5 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023BD7E75F70, 16 bytes long.
 Data: <&#184;&#241;&#229;&#215;;           > B8 F1 E5 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023BD7E76830, 16 bytes long.
 Data: < &#241;&#229;&#215;;           > 90 F1 E5 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023BD7E75D90, 16 bytes long.
 Data: <h&#241;&#229;&#215;;           > 68 F1 E5 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023BD7E6E2D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000023BD7E763D0, 16 bytes long.
 Data: <@&#241;&#229;&#215;;           > 40 F1 E5 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023BD7E5F140, 320 bytes long.
 Data: <&#208;c&#231;&#215;;   &#208;&#226;&#230;&#215;;   > D0 63 E7 D7 3B 02 00 00 D0 E2 E6 D7 3B 02 00 00 
{277} normal block at 0x0000023BD7E76790, 16 bytes long.
 Data: <&#160;n&#231;&#215;;           > A0 6E E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023BD7E76920, 16 bytes long.
 Data: <xn&#231;&#215;;           > 78 6E E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023BD7E6DB50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000023BD7E768D0, 16 bytes long.
 Data: <Pn&#231;&#215;;           > 50 6E E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023BD7E6D8B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000023BD7E76740, 16 bytes long.
 Data: < m&#231;&#215;;           > 98 6D E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023BD7E75DE0, 16 bytes long.
 Data: <pm&#231;&#215;;           > 70 6D E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023BD7E75CA0, 16 bytes long.
 Data: <Hm&#231;&#215;;           > 48 6D E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023BD7E766A0, 16 bytes long.
 Data: < m&#231;&#215;;           > 20 6D E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023BD7E76380, 16 bytes long.
 Data: <&#248;l&#231;&#215;;           > F8 6C E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023BD7E76B00, 16 bytes long.
 Data: <&#208;l&#231;&#215;;           > D0 6C E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023BD7E76970, 16 bytes long.
 Data: < T&#231;&#215;;           > 10 54 E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023BD7E75410, 40 bytes long.
 Data: <pi&#231;&#215;;    j&#167;&#217;;   > 70 69 E7 D7 3B 02 00 00 00 6A A7 D9 3B 02 00 00 
{263} normal block at 0x0000023BD7E767E0, 16 bytes long.
 Data: <&#176;l&#231;&#215;;           > B0 6C E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023BD7E76880, 16 bytes long.
 Data: < l&#231;&#215;;           > 88 6C E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023BD7E6D730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000023BD7E76650, 16 bytes long.
 Data: <`l&#231;&#215;;           > 60 6C E7 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023BD7E76C60, 992 bytes long.
 Data: <Pf&#231;&#215;;   0&#215;&#230;&#215;;   > 50 66 E7 D7 3B 02 00 00 30 D7 E6 D7 3B 02 00 00 
{95} normal block at 0x0000023BD7E6E030, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000023BD7E70450, 16 bytes long.
 Data: <&#208;&#240;&#229;&#215;;           > D0 F0 E5 D7 3B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000023BD7E5F0D0, 40 bytes long.
 Data: <P &#231;&#215;;   0&#224;&#230;&#215;;   > 50 04 E7 D7 3B 02 00 00 30 E0 E6 D7 3B 02 00 00 
{72} normal block at 0x0000023BD7E6FDC0, 16 bytes long.
 Data: < &#234;&#218;&#168;&#247;           > 80 EA DA A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023BD7E6F690, 16 bytes long.
 Data: <@&#233;&#218;&#168;&#247;           > 40 E9 DA A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023BD7E6FB90, 16 bytes long.
 Data: <&#248;W&#215;&#168;&#247;           > F8 57 D7 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023BD7E6FC80, 16 bytes long.
 Data: <&#216;W&#215;&#168;&#247;           > D8 57 D7 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023BD7E6FD20, 16 bytes long.
 Data: <P &#215;&#168;&#247;           > 50 04 D7 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023BD7E6F870, 16 bytes long.
 Data: <0 &#215;&#168;&#247;           > 30 04 D7 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023BD7E70040, 16 bytes long.
 Data: <&#224; &#215;&#168;&#247;           > E0 02 D7 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023BD7E6F7D0, 16 bytes long.
 Data: <  &#215;&#168;&#247;           > 10 04 D7 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023BD7E70310, 16 bytes long.
 Data: <p &#215;&#168;&#247;           > 70 04 D7 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023BD7E70540, 16 bytes long.
 Data: < &#192;&#213;&#168;&#247;           > 18 C0 D5 A8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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