Task 38686982

Name test_403-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND1692_0
Workunit 31628388
Created 28 Oct 2026, 5:20:48 UTC
Sent 28 Oct 2026, 5:21:02 UTC
Report deadline 2 Nov 2026, 5:21:02 UTC
Received 28 Oct 2026, 6:25:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652253
Run time 1 hours 3 min 20 sec
CPU time 1 hours 0 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 12,168.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 741.57 MB
Peak swap size 6.91 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:24:01 (24064): wrapper (7.9.26016): starting
06:24:01 (24064): 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
06:24:03 (24064): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:24:03 (24064): 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\9\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\9\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
07:24:47 (24064): C:/Windows/system32/cmd.exe exited; CPU time 3601.234375
07:24:47 (24064): 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: 66358209 bytes.
Dumping objects ->
{3835893} normal block at 0x0000026EC8185F30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835882} normal block at 0x0000026EC8186010, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835871} normal block at 0x0000026EC8185EC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835860} normal block at 0x0000026EC8186390, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835849} normal block at 0x0000026EC8185DE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835818} normal block at 0x0000026EC9ECA9F0, 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) : {3835805} normal block at 0x0000026EC817EAB0, 8 bytes long.
 Data: <  g&#200;n   > 00 00 67 C8 6E 02 00 00 
{3833957} normal block at 0x0000026EC817E920, 8 bytes long.
 Data: <&#160;&#158; &#200;n   > A0 9E 1A C8 6E 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026EC8180670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000026EC816FEB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000026EC8184C40, 16 bytes long.
 Data: <&#184;[ &#200;n           > B8 5B 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000026EC8185730, 16 bytes long.
 Data: < [ &#200;n           > 90 5B 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000026EC8180180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000026EC8184CE0, 16 bytes long.
 Data: <h[ &#200;n           > 68 5B 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000026EC8184BF0, 16 bytes long.
 Data: <@[ &#200;n           > 40 5B 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026EC8184D80, 16 bytes long.
 Data: < [ &#200;n           > 18 5B 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026EC81853C0, 16 bytes long.
 Data: <&#240;Z &#200;n           > F0 5A 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026EC81860F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000026EC8184B50, 16 bytes long.
 Data: <X&#181; &#200;n           > 58 B5 16 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026EC81803C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000026EC81851E0, 16 bytes long.
 Data: <0&#181; &#200;n           > 30 B5 16 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026EC8184F10, 16 bytes long.
 Data: < &#181; &#200;n           > 08 B5 16 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026EC81855F0, 16 bytes long.
 Data: <&#224;&#180; &#200;n           > E0 B4 16 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026EC8184B00, 16 bytes long.
 Data: <&#184;&#180; &#200;n           > B8 B4 16 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000026EC81850F0, 16 bytes long.
 Data: < &#180; &#200;n           > 90 B4 16 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026EC81855A0, 16 bytes long.
 Data: <h&#180; &#200;n           > 68 B4 16 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026EC8180000, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000026EC8184A60, 16 bytes long.
 Data: <@&#180; &#200;n           > 40 B4 16 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026EC816B440, 320 bytes long.
 Data: <`J &#200;n      &#200;n   > 60 4A 18 C8 6E 02 00 00 00 00 18 C8 6E 02 00 00 
{274} normal block at 0x0000026EC8185370, 16 bytes long.
 Data: <&#208;Z &#200;n           > D0 5A 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026EC8184C90, 16 bytes long.
 Data: <&#168;Z &#200;n           > A8 5A 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026EC8180060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000026EC8185050, 16 bytes long.
 Data: < Z &#200;n           > 80 5A 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026EC817F760, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000026EC8184D30, 16 bytes long.
 Data: <&#200;Y &#200;n           > C8 59 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026EC8184AB0, 16 bytes long.
 Data: <&#160;Y &#200;n           > A0 59 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026EC8184BA0, 16 bytes long.
 Data: <xY &#200;n           > 78 59 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026EC81854B0, 16 bytes long.
 Data: <PY &#200;n           > 50 59 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026EC8185500, 16 bytes long.
 Data: <(Y &#200;n           > 28 59 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000026EC81852D0, 16 bytes long.
 Data: < Y &#200;n           > 00 59 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026EC81849C0, 16 bytes long.
 Data: <`  &#200;n           > 60 8D 17 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026EC8178D60, 40 bytes long.
 Data: <&#192;I &#200;n   &#240;&#169;&#236;&#201;n   > C0 49 18 C8 6E 02 00 00 F0 A9 EC C9 6E 02 00 00 
{260} normal block at 0x0000026EC8184920, 16 bytes long.
 Data: <&#224;X &#200;n           > E0 58 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026EC81848D0, 16 bytes long.
 Data: <&#184;X &#200;n           > B8 58 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026EC817F7C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000026EC8185230, 16 bytes long.
 Data: < X &#200;n           > 90 58 18 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026EC8185890, 992 bytes long.
 Data: <0R &#200;n   &#192;&#247; &#200;n   > 30 52 18 C8 6E 02 00 00 C0 F7 17 C8 6E 02 00 00 
{92} normal block at 0x0000026EC817FAC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000026EC817ECE0, 16 bytes long.
 Data: <0&#199; &#200;n           > 30 C7 16 C8 6E 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026EC816C730, 40 bytes long.
 Data: <&#224;&#236; &#200;n   &#192;&#250; &#200;n   > E0 EC 17 C8 6E 02 00 00 C0 FA 17 C8 6E 02 00 00 
{69} normal block at 0x0000026EC817E5B0, 16 bytes long.
 Data: < &#234;&#251;&#253;&#247;           > 80 EA FB FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026EC817F370, 16 bytes long.
 Data: <@&#233;&#251;&#253;&#247;           > 40 E9 FB FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026EC817EA60, 16 bytes long.
 Data: <&#248;W&#248;&#253;&#247;           > F8 57 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026EC817E880, 16 bytes long.
 Data: <&#216;W&#248;&#253;&#247;           > D8 57 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026EC817F280, 16 bytes long.
 Data: <P &#248;&#253;&#247;           > 50 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026EC817EB50, 16 bytes long.
 Data: <0 &#248;&#253;&#247;           > 30 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026EC817E510, 16 bytes long.
 Data: <&#224; &#248;&#253;&#247;           > E0 02 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026EC817EDD0, 16 bytes long.
 Data: <  &#248;&#253;&#247;           > 10 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026EC817E9C0, 16 bytes long.
 Data: <p &#248;&#253;&#247;           > 70 04 F8 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026EC817EF60, 16 bytes long.
 Data: < &#192;&#246;&#253;&#247;           > 18 C0 F6 FD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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