Task 38679579

Name test_917-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND9499_0
Workunit 31621350
Created 26 Oct 2026, 21:02:41 UTC
Sent 26 Oct 2026, 21:02:54 UTC
Report deadline 31 Oct 2026, 21:02:54 UTC
Received 26 Oct 2026, 21:29:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630626
Run time 22 min 58 sec
CPU time 21 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 40,323.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 726.47 MB
Peak swap size 5.45 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
17:04:26 (23040): wrapper (7.9.26016): starting
17:04:26 (23040): 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
17:04:27 (23040): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:04:27 (23040): 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\12\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\12\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
17:29:16 (23040): C:/Windows/system32/cmd.exe exited; CPU time 1263.343750
17:29:16 (23040): 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: 34131659 bytes.
Dumping objects ->
{3835576} normal block at 0x000002213590E060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835565} normal block at 0x000002213590DF80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835554} normal block at 0x0000022133BA5660, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835543} normal block at 0x0000022133BA55F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835532} normal block at 0x0000022133BA54A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835501} normal block at 0x000002213595A640, 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) : {3835488} normal block at 0x0000022133B9E5F0, 8 bytes long.
 Data: <   4!   > 00 00 0E 34 21 02 00 00 
{3833961} normal block at 0x0000022133B9E550, 8 bytes long.
 Data: <&#192;C&#155;5!   > C0 43 9B 35 21 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022133BA1A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022133B96D50, 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 0x0000022133BA5E10, 16 bytes long.
 Data: <&#248;p&#186;3!           > F8 70 BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022133BA6D10, 16 bytes long.
 Data: <&#208;p&#186;3!           > D0 70 BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022133B9F950, 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 0x0000022133BA6A40, 16 bytes long.
 Data: <&#168;p&#186;3!           > A8 70 BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022133BA62C0, 16 bytes long.
 Data: < p&#186;3!           > 80 70 BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022133BA6040, 16 bytes long.
 Data: <Xp&#186;3!           > 58 70 BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022133BA69A0, 16 bytes long.
 Data: <0p&#186;3!           > 30 70 BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022133BA56D0, 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 0x0000022133BA6C70, 16 bytes long.
 Data: <&#184;&#247;&#184;3!           > B8 F7 B8 33 21 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022133BA0010, 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 0x0000022133BA6BD0, 16 bytes long.
 Data: < &#247;&#184;3!           > 90 F7 B8 33 21 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022133BA69F0, 16 bytes long.
 Data: <h&#247;&#184;3!           > 68 F7 B8 33 21 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022133BA6B80, 16 bytes long.
 Data: <@&#247;&#184;3!           > 40 F7 B8 33 21 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022133BA63B0, 16 bytes long.
 Data: < &#247;&#184;3!           > 18 F7 B8 33 21 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022133BA6950, 16 bytes long.
 Data: <&#240;&#246;&#184;3!           > F0 F6 B8 33 21 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022133BA6360, 16 bytes long.
 Data: <&#200;&#246;&#184;3!           > C8 F6 B8 33 21 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022133B9FF50, 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 0x0000022133BA6860, 16 bytes long.
 Data: <&#160;&#246;&#184;3!           > A0 F6 B8 33 21 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022133B8F6A0, 320 bytes long.
 Data: <`h&#186;3!   P&#255;&#185;3!   > 60 68 BA 33 21 02 00 00 50 FF B9 33 21 02 00 00 
{276} normal block at 0x0000022133BA61D0, 16 bytes long.
 Data: < p&#186;3!           > 10 70 BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022133BA6810, 16 bytes long.
 Data: <&#232;o&#186;3!           > E8 6F BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022133BA0130, 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 0x0000022133BA68B0, 16 bytes long.
 Data: <&#192;o&#186;3!           > C0 6F BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022133B9FE30, 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 0x0000022133BA5EB0, 16 bytes long.
 Data: < o&#186;3!           > 08 6F BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022133BA6900, 16 bytes long.
 Data: <&#224;n&#186;3!           > E0 6E BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022133BA6A90, 16 bytes long.
 Data: <&#184;n&#186;3!           > B8 6E BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022133BA6C20, 16 bytes long.
 Data: < n&#186;3!           > 90 6E BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022133BA6D60, 16 bytes long.
 Data: <hn&#186;3!           > 68 6E BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022133BA6590, 16 bytes long.
 Data: <@n&#186;3!           > 40 6E BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022133BA6770, 16 bytes long.
 Data: < R&#186;3!           > 00 52 BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022133BA5200, 40 bytes long.
 Data: <pg&#186;3!   @&#166;&#149;5!   > 70 67 BA 33 21 02 00 00 40 A6 95 35 21 02 00 00 
{262} normal block at 0x0000022133BA6B30, 16 bytes long.
 Data: < n&#186;3!           > 20 6E BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022133BA66D0, 16 bytes long.
 Data: <&#248;m&#186;3!           > F8 6D BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022133BA04F0, 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 0x0000022133BA6AE0, 16 bytes long.
 Data: <&#208;m&#186;3!           > D0 6D BA 33 21 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022133BA6DD0, 992 bytes long.
 Data: <&#224;j&#186;3!   &#240; &#186;3!   > E0 6A BA 33 21 02 00 00 F0 04 BA 33 21 02 00 00 
{94} normal block at 0x0000022133B9FBF0, 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 0x0000022133B9DA10, 16 bytes long.
 Data: <&#160;&#243;&#184;3!           > A0 F3 B8 33 21 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022133B8F3A0, 40 bytes long.
 Data: < &#218;&#185;3!   &#240;&#251;&#185;3!   > 10 DA B9 33 21 02 00 00 F0 FB B9 33 21 02 00 00 
{71} normal block at 0x0000022133B9E5A0, 16 bytes long.
 Data: < &#234;X2&#247;           > 80 EA 58 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022133B9DFB0, 16 bytes long.
 Data: <@&#233;X2&#247;           > 40 E9 58 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022133B9E4B0, 16 bytes long.
 Data: <&#248;WU2&#247;           > F8 57 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022133B9E0F0, 16 bytes long.
 Data: <&#216;WU2&#247;           > D8 57 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022133B9DCE0, 16 bytes long.
 Data: <P U2&#247;           > 50 04 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022133B9DD80, 16 bytes long.
 Data: <0 U2&#247;           > 30 04 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022133B9D790, 16 bytes long.
 Data: <&#224; U2&#247;           > E0 02 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022133B9DF60, 16 bytes long.
 Data: <  U2&#247;           > 10 04 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022133B9D830, 16 bytes long.
 Data: <p U2&#247;           > 70 04 55 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022133B9E0A0, 16 bytes long.
 Data: < &#192;S2&#247;           > 18 C0 53 32 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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