Task 38659652

Name test_1608-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1790_0
Workunit 31603194
Created 24 Oct 2026, 13:32:42 UTC
Sent 24 Oct 2026, 16:02:51 UTC
Report deadline 29 Oct 2026, 16:02:51 UTC
Received 24 Oct 2026, 18:45:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637827
Run time 43 min 52 sec
CPU time 41 min 15 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 9,073.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 672.98 MB
Peak swap size 5.26 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
19:10:05 (7852): wrapper (7.9.26016): starting
19:10:05 (7852): 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
19:10:06 (7852): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:10:06 (7852): 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 'D:\BOINC_Projects\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 'D:\BOINC_Projects\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
19:53:45 (7852): C:/Windows/system32/cmd.exe exited; CPU time 2475.015625
19:53:45 (7852): called boinc_finish(0)
0 bytes in 0 Free Blocks.
192 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: 47915389 bytes.
Dumping objects ->
{3835241} normal block at 0x000001D7943C7140, 48 bytes long.
 Data: <PATH=D:\BOINC_Pr> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72 
{3835230} normal block at 0x000001D795F64EE0, 32 bytes long.
 Data: <HOME=D:\BOINC_Pr> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72 
{3835219} normal block at 0x000001D795F65E40, 32 bytes long.
 Data: <TMP=D:\BOINC_Pro> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72 6F 
{3835208} normal block at 0x000001D795F65AE0, 32 bytes long.
 Data: <TEMP=D:\BOINC_Pr> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72 
{3835197} normal block at 0x000001D7943C70D0, 48 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835166} normal block at 0x000001D7943C6650, 48 bytes long.
 Data: <PATH=D:\BOINC_Pr> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 50 72 
..\api\boinc_api.cpp(309) : {3835153} normal block at 0x000001D794396F10, 8 bytes long.
 Data: <  7&#148;&#215;   > 00 00 37 94 D7 01 00 00 
{3833953} normal block at 0x000001D794397050, 8 bytes long.
 Data: < g&#254;&#149;&#215;   > 00 67 FE 95 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D7943A1C80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D79438B540, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001D7943A2D10, 16 bytes long.
 Data: <xA:&#148;&#215;           > 78 41 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D7943A31C0, 16 bytes long.
 Data: <PA:&#148;&#215;           > 50 41 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D79439C8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001D7943A2CC0, 16 bytes long.
 Data: <(A:&#148;&#215;           > 28 41 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D7943A2C70, 16 bytes long.
 Data: < A:&#148;&#215;           > 00 41 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D7943A3350, 16 bytes long.
 Data: <&#216;@:&#148;&#215;           > D8 40 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D7943A2C20, 16 bytes long.
 Data: <&#176;@:&#148;&#215;           > B0 40 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D79439DD60, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001D7943A3080, 16 bytes long.
 Data: < b8&#148;&#215;           > 18 62 38 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D79439C5A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001D7943A2BD0, 16 bytes long.
 Data: <&#240;a8&#148;&#215;           > F0 61 38 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D7943A3490, 16 bytes long.
 Data: <&#200;a8&#148;&#215;           > C8 61 38 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D7943A2FE0, 16 bytes long.
 Data: <&#160;a8&#148;&#215;           > A0 61 38 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D7943A2A90, 16 bytes long.
 Data: <xa8&#148;&#215;           > 78 61 38 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D7943A33A0, 16 bytes long.
 Data: <Pa8&#148;&#215;           > 50 61 38 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D7943A39E0, 16 bytes long.
 Data: <(a8&#148;&#215;           > 28 61 38 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D79439C120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001D7943A3260, 16 bytes long.
 Data: < a8&#148;&#215;           > 00 61 38 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D794386100, 320 bytes long.
 Data: <`2:&#148;&#215;    &#193;9&#148;&#215;   > 60 32 3A 94 D7 01 00 00 20 C1 39 94 D7 01 00 00 
{272} normal block at 0x000001D7943A2B80, 16 bytes long.
 Data: <&#144;@:&#148;&#215;           > 90 40 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D7943A2B30, 16 bytes long.
 Data: <h@:&#148;&#215;           > 68 40 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D79439BBE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001D7943A3620, 16 bytes long.
 Data: <@@:&#148;&#215;           > 40 40 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D79439C300, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001D7943A37B0, 16 bytes long.
 Data: < ?:&#148;&#215;           > 88 3F 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D7943A3170, 16 bytes long.
 Data: <`?:&#148;&#215;           > 60 3F 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D7943A3940, 16 bytes long.
 Data: <8?:&#148;&#215;           > 38 3F 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7943A35D0, 16 bytes long.
 Data: < ?:&#148;&#215;           > 10 3F 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D7943A3990, 16 bytes long.
 Data: <&#232;>:&#148;&#215;           > E8 3E 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D7943A38F0, 16 bytes long.
 Data: <&#192;>:&#148;&#215;           > C0 3E 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D7943A3210, 16 bytes long.
 Data: <&#208;&#221;9&#148;&#215;           > D0 DD 39 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D79439DDD0, 40 bytes long.
 Data: < 2:&#148;&#215;   Pf<&#148;&#215;   > 10 32 3A 94 D7 01 00 00 50 66 3C 94 D7 01 00 00 
{258} normal block at 0x000001D7943A3300, 16 bytes long.
 Data: <&#160;>:&#148;&#215;           > A0 3E 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D7943A3030, 16 bytes long.
 Data: <x>:&#148;&#215;           > 78 3E 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D79439C600, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001D7943A2EA0, 16 bytes long.
 Data: <P>:&#148;&#215;           > 50 3E 3A 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D7943A3E50, 992 bytes long.
 Data: <&#160;.:&#148;&#215;    &#198;9&#148;&#215;   > A0 2E 3A 94 D7 01 00 00 00 C6 39 94 D7 01 00 00 
{90} normal block at 0x000001D79439C420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001D794397500, 16 bytes long.
 Data: <&#128;&#220;9&#148;&#215;           > 80 DC 39 94 D7 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D79439DC80, 40 bytes long.
 Data: < u9&#148;&#215;    &#196;9&#148;&#215;   > 00 75 39 94 D7 01 00 00 20 C4 39 94 D7 01 00 00 
{67} normal block at 0x000001D794396EC0, 16 bytes long.
 Data: <&#128;&#234;&#149;e&#247;           > 80 EA 95 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D7943976E0, 16 bytes long.
 Data: <@&#233;&#149;e&#247;           > 40 E9 95 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D794397A50, 16 bytes long.
 Data: <&#248;W&#146;e&#247;           > F8 57 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D794397190, 16 bytes long.
 Data: <&#216;W&#146;e&#247;           > D8 57 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D794396E70, 16 bytes long.
 Data: <P &#146;e&#247;           > 50 04 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D7943979B0, 16 bytes long.
 Data: <0 &#146;e&#247;           > 30 04 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D794396E20, 16 bytes long.
 Data: <&#224; &#146;e&#247;           > E0 02 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D7943975F0, 16 bytes long.
 Data: <  &#146;e&#247;           > 10 04 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D7943978C0, 16 bytes long.
 Data: <p &#146;e&#247;           > 70 04 92 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D794397410, 16 bytes long.
 Data: < &#192;&#144;e&#247;           > 18 C0 90 65 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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