Task 38685116

Name test_17-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND1485_0
Workunit 31626600
Created 27 Oct 2026, 19:27:13 UTC
Sent 27 Oct 2026, 19:27:23 UTC
Report deadline 1 Nov 2026, 19:27:23 UTC
Received 27 Oct 2026, 22:27:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 496592
Run time 44 min 39 sec
CPU time 42 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,334.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 670.93 MB
Peak swap size 3.76 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
22:42:18 (12660): wrapper (7.9.26016): starting
22:42:18 (12660): 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
22:42:19 (12660): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:42:19 (12660): 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\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 'C:\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
23:26:51 (12660): C:/Windows/system32/cmd.exe exited; CPU time 2579.484375
23:26:51 (12660): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 37075921 bytes.
Dumping objects ->
{3835361} normal block at 0x000001DFEBD20F40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835350} normal block at 0x000001DFEBD20840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835339} normal block at 0x000001DFEBD21480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835328} normal block at 0x000001DFEBD207D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835317} normal block at 0x000001DFEBD21170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835286} normal block at 0x000001DFEBDECC10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835275} normal block at 0x000001DFEBE923E0, 141 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) : {3835272} normal block at 0x000001DFEA326990, 8 bytes long.
 Data: <  0&#234;&#223;   > 00 00 30 EA DF 01 00 00 
{3834603} normal block at 0x000001DFEBE920A0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001DFEA327750, 8 bytes long.
 Data: < S&#215;&#235;&#223;   > 90 53 D7 EB DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001DFEA331A00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DFEA316020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001DFEA333080, 16 bytes long.
 Data: <&#248;>3&#234;&#223;           > F8 3E 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DFEA332E50, 16 bytes long.
 Data: <&#208;>3&#234;&#223;           > D0 3E 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DFEA32B8E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001DFEA332E00, 16 bytes long.
 Data: <&#168;>3&#234;&#223;           > A8 3E 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DFEA333210, 16 bytes long.
 Data: < >3&#234;&#223;           > 80 3E 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DFEA333350, 16 bytes long.
 Data: <X>3&#234;&#223;           > 58 3E 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DFEA332D60, 16 bytes long.
 Data: <0>3&#234;&#223;           > 30 3E 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DFEA32DA60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001DFEA333760, 16 bytes long.
 Data: <&#184;_1&#234;&#223;           > B8 5F 31 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DFEA32B820, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001DFEA332FE0, 16 bytes long.
 Data: < _1&#234;&#223;           > 90 5F 31 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DFEA3329A0, 16 bytes long.
 Data: <h_1&#234;&#223;           > 68 5F 31 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DFEA332EF0, 16 bytes long.
 Data: <@_1&#234;&#223;           > 40 5F 31 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DFEA332810, 16 bytes long.
 Data: < _1&#234;&#223;           > 18 5F 31 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DFEA332D10, 16 bytes long.
 Data: <&#240;^1&#234;&#223;           > F0 5E 31 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DFEA3332B0, 16 bytes long.
 Data: <&#200;^1&#234;&#223;           > C8 5E 31 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DFEA32C360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001DFEA332A40, 16 bytes long.
 Data: <&#160;^1&#234;&#223;           > A0 5E 31 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DFEA315EA0, 320 bytes long.
 Data: <@*3&#234;&#223;   `&#195;2&#234;&#223;   > 40 2A 33 EA DF 01 00 00 60 C3 32 EA DF 01 00 00 
{271} normal block at 0x000001DFEA332EA0, 16 bytes long.
 Data: < >3&#234;&#223;           > 10 3E 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DFEA333620, 16 bytes long.
 Data: <&#232;=3&#234;&#223;           > E8 3D 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DFEA32BE80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001DFEA3335D0, 16 bytes long.
 Data: <&#192;=3&#234;&#223;           > C0 3D 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DFEA32C420, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001DFEA333260, 16 bytes long.
 Data: < =3&#234;&#223;           > 08 3D 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DFEA332900, 16 bytes long.
 Data: <&#224;<3&#234;&#223;           > E0 3C 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DFEA332CC0, 16 bytes long.
 Data: <&#184;<3&#234;&#223;           > B8 3C 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DFEA332F90, 16 bytes long.
 Data: < <3&#234;&#223;           > 90 3C 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DFEA333440, 16 bytes long.
 Data: <h<3&#234;&#223;           > 68 3C 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DFEA333670, 16 bytes long.
 Data: <@<3&#234;&#223;           > 40 3C 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DFEA3328B0, 16 bytes long.
 Data: <&#208;&#218;2&#234;&#223;           > D0 DA 32 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DFEA32DAD0, 40 bytes long.
 Data: <&#176;(3&#234;&#223;    &#204;&#222;&#235;&#223;   > B0 28 33 EA DF 01 00 00 10 CC DE EB DF 01 00 00 
{257} normal block at 0x000001DFEA332AE0, 16 bytes long.
 Data: < <3&#234;&#223;           > 20 3C 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DFEA332860, 16 bytes long.
 Data: <&#248;;3&#234;&#223;           > F8 3B 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001DFEA32BFA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001DFEA332F40, 16 bytes long.
 Data: <&#208;;3&#234;&#223;           > D0 3B 33 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001DFEA333BD0, 992 bytes long.
 Data: <@/3&#234;&#223;   &#160;&#191;2&#234;&#223;   > 40 2F 33 EA DF 01 00 00 A0 BF 32 EA DF 01 00 00 
{89} normal block at 0x000001DFEA32B760, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001DFEA326B70, 16 bytes long.
 Data: <&#176;&#212;2&#234;&#223;           > B0 D4 32 EA DF 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001DFEA32D4B0, 40 bytes long.
 Data: <pk2&#234;&#223;   `&#183;2&#234;&#223;   > 70 6B 32 EA DF 01 00 00 60 B7 32 EA DF 01 00 00 
{66} normal block at 0x000001DFEA326D00, 16 bytes long.
 Data: < &#234;&&#183;&#246;           > 80 EA 26 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DFEA3272A0, 16 bytes long.
 Data: <@&#233;&&#183;&#246;           > 40 E9 26 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DFEA326FD0, 16 bytes long.
 Data: <&#248;W#&#183;&#246;           > F8 57 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DFEA326E90, 16 bytes long.
 Data: <&#216;W#&#183;&#246;           > D8 57 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DFEA3268F0, 16 bytes long.
 Data: <P #&#183;&#246;           > 50 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DFEA326BC0, 16 bytes long.
 Data: <0 #&#183;&#246;           > 30 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DFEA326AD0, 16 bytes long.
 Data: <&#224; #&#183;&#246;           > E0 02 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DFEA3276B0, 16 bytes long.
 Data: <  #&#183;&#246;           > 10 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DFEA327660, 16 bytes long.
 Data: <p #&#183;&#246;           > 70 04 23 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001DFEA327160, 16 bytes long.
 Data: < &#192;!&#183;&#246;           > 18 C0 21 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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