Task 38675534

Name test_58-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND9630_0
Workunit 31617499
Created 26 Oct 2026, 8:34:24 UTC
Sent 26 Oct 2026, 8:34:33 UTC
Report deadline 31 Oct 2026, 8:34:33 UTC
Received 26 Oct 2026, 10:37:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654842
Run time 40 min 47 sec
CPU time 39 min 37 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 13,171.24 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 733.61 MB
Peak swap size 11.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
11:55:16 (17984): wrapper (7.9.26016): starting
11:55:16 (17984): 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
11:55:18 (17984): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:55:18 (17984): 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 'E:\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 'E:\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
12:35:22 (17984): C:/Windows/system32/cmd.exe exited; CPU time 2377.890625
12:35:22 (17984): 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: 35838543 bytes.
Dumping objects ->
{3835234} normal block at 0x0000023CEDA42730, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x0000023CEDA426C0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x0000023CEDA42650, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835201} normal block at 0x0000023CEDA42030, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835190} normal block at 0x0000023CEDA425E0, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{3835159} normal block at 0x0000023CEDAEC810, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{3835148} normal block at 0x0000023CEDA60810, 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) : {3835145} normal block at 0x0000023CEBD88AA0, 8 bytes long.
 Data: <   &#237;<   > 00 00 88 ED 3C 02 00 00 
{3834544} normal block at 0x0000023CEDA608F0, 160 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 0x0000023CEBD87F60, 8 bytes long.
 Data: < :&#164;&#237;<   > 20 3A A4 ED 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000023CEBD91720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023CEBD7A750, 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 0x0000023CEBD93020, 16 bytes long.
 Data: <&#168;N&#217;&#235;<           > A8 4E D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023CEBD92CB0, 16 bytes long.
 Data: < N&#217;&#235;<           > 80 4E D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023CEBD8E130, 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 0x0000023CEBD92A30, 16 bytes long.
 Data: <XN&#217;&#235;<           > 58 4E D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023CEBD933E0, 16 bytes long.
 Data: <0N&#217;&#235;<           > 30 4E D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023CEBD92AD0, 16 bytes long.
 Data: < N&#217;&#235;<           > 08 4E D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023CEBD93250, 16 bytes long.
 Data: <&#224;M&#217;&#235;<           > E0 4D D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023CEBD8CBD0, 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 0x0000023CEBD93660, 16 bytes long.
 Data: <(&#221;&#216;&#235;<           > 28 DD D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023CEBD8EC70, 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 0x0000023CEBD929E0, 16 bytes long.
 Data: < &#221;&#216;&#235;<           > 00 DD D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023CEBD928F0, 16 bytes long.
 Data: <&#216;&#220;&#216;&#235;<           > D8 DC D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023CEBD92DF0, 16 bytes long.
 Data: <&#176;&#220;&#216;&#235;<           > B0 DC D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023CEBD92800, 16 bytes long.
 Data: < &#220;&#216;&#235;<           > 88 DC D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023CEBD93520, 16 bytes long.
 Data: <`&#220;&#216;&#235;<           > 60 DC D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023CEBD936B0, 16 bytes long.
 Data: <8&#220;&#216;&#235;<           > 38 DC D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023CEBD8EA30, 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 0x0000023CEBD93160, 16 bytes long.
 Data: < &#220;&#216;&#235;<           > 10 DC D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023CEBD8DC10, 320 bytes long.
 Data: <`1&#217;&#235;<   0&#234;&#216;&#235;<   > 60 31 D9 EB 3C 02 00 00 30 EA D8 EB 3C 02 00 00 
{269} normal block at 0x0000023CEBD931B0, 16 bytes long.
 Data: <&#192;M&#217;&#235;<           > C0 4D D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023CEBD93390, 16 bytes long.
 Data: < M&#217;&#235;<           > 98 4D D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023CEBD8E970, 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 0x0000023CEBD928A0, 16 bytes long.
 Data: <pM&#217;&#235;<           > 70 4D D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023CEBD8E430, 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 0x0000023CEBD930C0, 16 bytes long.
 Data: <&#184;L&#217;&#235;<           > B8 4C D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023CEBD92D50, 16 bytes long.
 Data: < L&#217;&#235;<           > 90 4C D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023CEBD92B70, 16 bytes long.
 Data: <hL&#217;&#235;<           > 68 4C D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023CEBD92A80, 16 bytes long.
 Data: <@L&#217;&#235;<           > 40 4C D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023CEBD92C60, 16 bytes long.
 Data: < L&#217;&#235;<           > 18 4C D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023CEBD92FD0, 16 bytes long.
 Data: <&#240;K&#217;&#235;<           > F0 4B D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023CEBD92E90, 16 bytes long.
 Data: <`&#203;&#216;&#235;<           > 60 CB D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023CEBD8CB60, 40 bytes long.
 Data: < .&#217;&#235;<    &#200;&#174;&#237;<   > 90 2E D9 EB 3C 02 00 00 10 C8 AE ED 3C 02 00 00 
{255} normal block at 0x0000023CEBD93610, 16 bytes long.
 Data: <&#208;K&#217;&#235;<           > D0 4B D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000023CEBD92F80, 16 bytes long.
 Data: <&#168;K&#217;&#235;<           > A8 4B D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000023CEBD8E310, 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 0x0000023CEBD92D00, 16 bytes long.
 Data: < K&#217;&#235;<           > 80 4B D9 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000023CEBD94B80, 992 bytes long.
 Data: < -&#217;&#235;<    &#227;&#216;&#235;<   > 00 2D D9 EB 3C 02 00 00 10 E3 D8 EB 3C 02 00 00 
{87} normal block at 0x0000023CEBD8E190, 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 0x0000023CEBD88730, 16 bytes long.
 Data: <&#224;&#206;&#216;&#235;<           > E0 CE D8 EB 3C 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000023CEBD8CEE0, 40 bytes long.
 Data: <0&#135;&#216;&#235;<    &#225;&#216;&#235;<   > 30 87 D8 EB 3C 02 00 00 90 E1 D8 EB 3C 02 00 00 
{64} normal block at 0x0000023CEBD88230, 16 bytes long.
 Data: < &#234;&#207;&#208;&#247;           > 80 EA CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023CEBD88410, 16 bytes long.
 Data: <@&#233;&#207;&#208;&#247;           > 40 E9 CF D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023CEBD886E0, 16 bytes long.
 Data: <&#248;W&#204;&#208;&#247;           > F8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023CEBD88B90, 16 bytes long.
 Data: <&#216;W&#204;&#208;&#247;           > D8 57 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023CEBD881E0, 16 bytes long.
 Data: <P &#204;&#208;&#247;           > 50 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000023CEBD88000, 16 bytes long.
 Data: <0 &#204;&#208;&#247;           > 30 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000023CEBD88190, 16 bytes long.
 Data: <&#224; &#204;&#208;&#247;           > E0 02 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000023CEBD883C0, 16 bytes long.
 Data: <  &#204;&#208;&#247;           > 10 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000023CEBD88690, 16 bytes long.
 Data: <p &#204;&#208;&#247;           > 70 04 CC D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000023CEBD88D20, 16 bytes long.
 Data: < &#192;&#202;&#208;&#247;           > 18 C0 CA D0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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