Task 38688427

Name test_518-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND8382_0
Workunit 31629779
Created 28 Oct 2026, 13:51:54 UTC
Sent 28 Oct 2026, 13:51:59 UTC
Report deadline 2 Nov 2026, 13:51:59 UTC
Received 28 Oct 2026, 14:25:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648841
Run time 16 min 53 sec
CPU time 15 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 58,709.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 753.95 MB
Peak swap size 13.04 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:08:49 (43820): wrapper (7.9.26016): starting
15:08:49 (43820): 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
15:08:50 (43820): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:08:50 (43820): 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\23\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\23\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
15:25:04 (43820): C:/Windows/system32/cmd.exe exited; CPU time 953.812500
15:25:04 (43820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 23487141 bytes.
Dumping objects ->
{3835552} normal block at 0x000001C2463ECE40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835541} normal block at 0x000001C2463EC820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x000001C2446D4C10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x000001C2446D4CF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x000001C2446D4B30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x000001C24643B470, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835466} normal block at 0x000001C24644E500, 102 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) : {3835463} normal block at 0x000001C2446CEB20, 8 bytes long.
 Data: <  gD&#194;   > 00 00 67 44 C2 01 00 00 
{3834688} normal block at 0x000001C24644F0B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000001C2446CF480, 8 bytes long.
 Data: <0&#223;DF&#194;   > 30 DF 44 46 C2 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C2446D16D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C2446C6580, 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 0x000001C2446D57B0, 16 bytes long.
 Data: <hhmD&#194;           > 68 68 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C2446D5850, 16 bytes long.
 Data: <@hmD&#194;           > 40 68 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C2446D0460, 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 0x000001C2446D58A0, 16 bytes long.
 Data: < hmD&#194;           > 18 68 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C2446D5710, 16 bytes long.
 Data: <&#240;gmD&#194;           > F0 67 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C2446D64D0, 16 bytes long.
 Data: <&#200;gmD&#194;           > C8 67 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C2446D6430, 16 bytes long.
 Data: <&#160;gmD&#194;           > A0 67 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C2446D4BA0, 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 0x000001C2446D5D00, 16 bytes long.
 Data: < &#183;kD&#194;           > 08 B7 6B 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C2446CFE60, 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 0x000001C2446D5760, 16 bytes long.
 Data: <&#224;&#182;kD&#194;           > E0 B6 6B 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C2446D6160, 16 bytes long.
 Data: <&#184;&#182;kD&#194;           > B8 B6 6B 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C2446D6020, 16 bytes long.
 Data: < &#182;kD&#194;           > 90 B6 6B 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C2446D5FD0, 16 bytes long.
 Data: <h&#182;kD&#194;           > 68 B6 6B 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C2446D5F80, 16 bytes long.
 Data: <@&#182;kD&#194;           > 40 B6 6B 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C2446D5DF0, 16 bytes long.
 Data: < &#182;kD&#194;           > 18 B6 6B 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C2446D0940, 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 0x000001C2446D5EE0, 16 bytes long.
 Data: <&#240;&#181;kD&#194;           > F0 B5 6B 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C2446BB5F0, 320 bytes long.
 Data: <&#224;^mD&#194;   @	mD&#194;   > E0 5E 6D 44 C2 01 00 00 40 09 6D 44 C2 01 00 00 
{277} normal block at 0x000001C2446D62A0, 16 bytes long.
 Data: < gmD&#194;           > 80 67 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C2446D6480, 16 bytes long.
 Data: <XgmD&#194;           > 58 67 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C2446D0880, 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 0x000001C2446D5DA0, 16 bytes long.
 Data: <0gmD&#194;           > 30 67 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C2446D0820, 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 0x000001C2446D61B0, 16 bytes long.
 Data: <xfmD&#194;           > 78 66 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C2446D63E0, 16 bytes long.
 Data: <PfmD&#194;           > 50 66 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C2446D5670, 16 bytes long.
 Data: <(fmD&#194;           > 28 66 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C2446D5620, 16 bytes long.
 Data: < fmD&#194;           > 00 66 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C2446D5800, 16 bytes long.
 Data: <&#216;emD&#194;           > D8 65 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C2446D5D50, 16 bytes long.
 Data: <&#176;emD&#194;           > B0 65 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C2446D6110, 16 bytes long.
 Data: <&#208;MmD&#194;           > D0 4D 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C2446D4DD0, 40 bytes long.
 Data: < amD&#194;   p&#180;CF&#194;   > 10 61 6D 44 C2 01 00 00 70 B4 43 46 C2 01 00 00 
{263} normal block at 0x000001C2446D55D0, 16 bytes long.
 Data: < emD&#194;           > 90 65 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001C2446D60C0, 16 bytes long.
 Data: <hemD&#194;           > 68 65 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C2446CFCE0, 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 0x000001C2446D62F0, 16 bytes long.
 Data: <@emD&#194;           > 40 65 6D 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001C2446D6540, 992 bytes long.
 Data: <&#240;bmD&#194;   &#224;&#252;lD&#194;   > F0 62 6D 44 C2 01 00 00 E0 FC 6C 44 C2 01 00 00 
{95} normal block at 0x000001C2446D0700, 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 0x000001C2446CEDA0, 16 bytes long.
 Data: <&#176;&#240;kD&#194;           > B0 F0 6B 44 C2 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001C2446BF0B0, 40 bytes long.
 Data: <&#160;&#237;lD&#194;     mD&#194;   > A0 ED 6C 44 C2 01 00 00 00 07 6D 44 C2 01 00 00 
{72} normal block at 0x000001C2446CF070, 16 bytes long.
 Data: < &#234;&#161;&#241;&#247;           > 80 EA A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C2446CF7F0, 16 bytes long.
 Data: <@&#233;&#161;&#241;&#247;           > 40 E9 A1 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C2446CF390, 16 bytes long.
 Data: <&#248;W&#158;&#241;&#247;           > F8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C2446CEF80, 16 bytes long.
 Data: <&#216;W&#158;&#241;&#247;           > D8 57 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C2446CF2F0, 16 bytes long.
 Data: <P &#158;&#241;&#247;           > 50 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C2446CF980, 16 bytes long.
 Data: <0 &#158;&#241;&#247;           > 30 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C2446CF1B0, 16 bytes long.
 Data: <&#224; &#158;&#241;&#247;           > E0 02 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C2446CF8E0, 16 bytes long.
 Data: <  &#158;&#241;&#247;           > 10 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C2446CF890, 16 bytes long.
 Data: <p &#158;&#241;&#247;           > 70 04 9E F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C2446CECB0, 16 bytes long.
 Data: < &#192;&#156;&#241;&#247;           > 18 C0 9C F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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