Task 38698543

Name test_187-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND2606_0
Workunit 31639057
Created 2 Nov 2026, 17:28:54 UTC
Sent 2 Nov 2026, 17:28:58 UTC
Report deadline 7 Nov 2026, 17:28:58 UTC
Received 2 Nov 2026, 20:51:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597533
Run time 3 hours 19 min 19 sec
CPU time 3 hours 16 min 58 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 1,130.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 676.83 MB
Peak swap size 5.19 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.13</core_client_version>
<![CDATA[
<stderr_txt>
12:33:00 (23616): wrapper (7.9.26016): starting
12:33:00 (23616): 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
12:33:02 (23616): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:33:02 (23616): 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:\Documents\BOINC\Data\slots\8\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:\Documents\BOINC\Data\slots\8\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
15:51:05 (23616): C:/Windows/system32/cmd.exe exited; CPU time 11818.078125
15:51:05 (23616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
272 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: 222963627 bytes.
Dumping objects ->
{3835199} normal block at 0x0000013D7661E670, 64 bytes long.
 Data: <PATH=E:\Document> 50 41 54 48 3D 45 3A 5C 44 6F 63 75 6D 65 6E 74 
{3835188} normal block at 0x0000013D765223E0, 48 bytes long.
 Data: <HOME=E:\Document> 48 4F 4D 45 3D 45 3A 5C 44 6F 63 75 6D 65 6E 74 
{3835177} normal block at 0x0000013D76522220, 48 bytes long.
 Data: <TMP=E:\Documents> 54 4D 50 3D 45 3A 5C 44 6F 63 75 6D 65 6E 74 73 
{3835166} normal block at 0x0000013D76522A70, 48 bytes long.
 Data: <TEMP=E:\Document> 54 45 4D 50 3D 45 3A 5C 44 6F 63 75 6D 65 6E 74 
{3835155} normal block at 0x0000013D76522D80, 48 bytes long.
 Data: <TMPDIR=E:\Docume> 54 4D 50 44 49 52 3D 45 3A 5C 44 6F 63 75 6D 65 
{3835124} normal block at 0x0000013D7661EFF0, 64 bytes long.
 Data: <PATH=E:\Document> 50 41 54 48 3D 45 3A 5C 44 6F 63 75 6D 65 6E 74 
..\api\boinc_api.cpp(309) : {3835111} normal block at 0x0000013D749E9530, 8 bytes long.
 Data: <  Sv=   > 00 00 53 76 3D 01 00 00 
{3833961} normal block at 0x0000013D749E98F0, 8 bytes long.
 Data: < Pov=   > 00 50 6F 76 3D 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000013D749F3B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000013D749DF920, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000013D749F5550, 16 bytes long.
 Data: < o&#159;t=           > 08 6F 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000013D749F4F10, 16 bytes long.
 Data: <&#224;n&#159;t=           > E0 6E 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013D749EE6B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000013D749F56E0, 16 bytes long.
 Data: <&#184;n&#159;t=           > B8 6E 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000013D749F4EC0, 16 bytes long.
 Data: < n&#159;t=           > 90 6E 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013D749F4E70, 16 bytes long.
 Data: <hn&#159;t=           > 68 6E 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013D749F5140, 16 bytes long.
 Data: <@n&#159;t=           > 40 6E 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013D749EE470, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000013D749F4A60, 16 bytes long.
 Data: <&#168;n t=           > A8 6E 9D 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000013D749EE5F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000013D749F5370, 16 bytes long.
 Data: < n t=           > 80 6E 9D 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000013D749F5690, 16 bytes long.
 Data: <Xn t=           > 58 6E 9D 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013D749F4E20, 16 bytes long.
 Data: <0n t=           > 30 6E 9D 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013D749F59B0, 16 bytes long.
 Data: < n t=           > 08 6E 9D 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013D749F54B0, 16 bytes long.
 Data: <&#224;m t=           > E0 6D 9D 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013D749F5960, 16 bytes long.
 Data: <&#184;m t=           > B8 6D 9D 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013D749EEE90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000013D749F4FB0, 16 bytes long.
 Data: < m t=           > 90 6D 9D 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000013D749D6D90, 320 bytes long.
 Data: <&#176;O&#159;t=    &#238;&#158;t=   > B0 4F 9F 74 3D 01 00 00 90 EE 9E 74 3D 01 00 00 
{276} normal block at 0x0000013D749F57D0, 16 bytes long.
 Data: < n&#159;t=           > 20 6E 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000013D749F5640, 16 bytes long.
 Data: <&#248;m&#159;t=           > F8 6D 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013D749EF3D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000013D749F5280, 16 bytes long.
 Data: <&#208;m&#159;t=           > D0 6D 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000013D749EEE30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000013D749F5500, 16 bytes long.
 Data: < m&#159;t=           > 18 6D 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000013D749F4D80, 16 bytes long.
 Data: <&#240;l&#159;t=           > F0 6C 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013D749F5050, 16 bytes long.
 Data: <&#200;l&#159;t=           > C8 6C 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013D749F5460, 16 bytes long.
 Data: <&#160;l&#159;t=           > A0 6C 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013D749F4CE0, 16 bytes long.
 Data: <xl&#159;t=           > 78 6C 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013D749F5910, 16 bytes long.
 Data: <Pl&#159;t=           > 50 6C 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000013D749F4B50, 16 bytes long.
 Data: <&#224;&#221;&#158;t=           > E0 DD 9E 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013D749EDDE0, 40 bytes long.
 Data: <PK&#159;t=   &#240;&#239;av=   > 50 4B 9F 74 3D 01 00 00 F0 EF 61 76 3D 01 00 00 
{262} normal block at 0x0000013D749F58C0, 16 bytes long.
 Data: <0l&#159;t=           > 30 6C 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000013D749F4C40, 16 bytes long.
 Data: < l&#159;t=           > 08 6C 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013D749EF010, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000013D749F5320, 16 bytes long.
 Data: <&#224;k&#159;t=           > E0 6B 9F 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000013D749F6BE0, 992 bytes long.
 Data: < S&#159;t=    &#240;&#158;t=   > 20 53 9F 74 3D 01 00 00 10 F0 9E 74 3D 01 00 00 
{94} normal block at 0x0000013D749EEBF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000013D749E94E0, 16 bytes long.
 Data: < &#228;&#158;t=           > 00 E4 9E 74 3D 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000013D749EE400, 40 bytes long.
 Data: <&#224;&#148;&#158;t=   &#240;&#235;&#158;t=   > E0 94 9E 74 3D 01 00 00 F0 EB 9E 74 3D 01 00 00 
{71} normal block at 0x0000013D749E97B0, 16 bytes long.
 Data: < &#234;&#172;j&#247;           > 80 EA AC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000013D749EA200, 16 bytes long.
 Data: <@&#233;&#172;j&#247;           > 40 E9 AC 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013D749EA0C0, 16 bytes long.
 Data: <&#248;W&#169;j&#247;           > F8 57 A9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013D749EA1B0, 16 bytes long.
 Data: <&#216;W&#169;j&#247;           > D8 57 A9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013D749E9670, 16 bytes long.
 Data: <P &#169;j&#247;           > 50 04 A9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013D749EA340, 16 bytes long.
 Data: <0 &#169;j&#247;           > 30 04 A9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013D749E9BC0, 16 bytes long.
 Data: <&#224; &#169;j&#247;           > E0 02 A9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013D749EA020, 16 bytes long.
 Data: <  &#169;j&#247;           > 10 04 A9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013D749E9AD0, 16 bytes long.
 Data: <p &#169;j&#247;           > 70 04 A9 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013D749EA390, 16 bytes long.
 Data: < &#192;&#167;j&#247;           > 18 C0 A7 6A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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