Task 38658487

Name test_382-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND1692_0
Workunit 31602071
Created 24 Oct 2026, 12:43:46 UTC
Sent 24 Oct 2026, 12:45:28 UTC
Report deadline 29 Oct 2026, 12:45:28 UTC
Received 24 Oct 2026, 14:30:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 637827
Run time 45 min 2 sec
CPU time 43 min 29 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 671.71 MB
Peak swap size 5.26 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:45:13 (2680): wrapper (7.9.26016): starting
16:45:13 (2680): 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
16:45:14 (2680): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:45:14 (2680): 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
17:29:58 (2680): C:/Windows/system32/cmd.exe exited; CPU time 2609.640625
17:29:58 (2680): 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: 47606481 bytes.
Dumping objects ->
{3835241} normal block at 0x000001B9E2407BC0, 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 0x000001B9E40957B0, 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 0x000001B9E40956F0, 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 0x000001B9E4094970, 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 0x000001B9E2407A00, 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 0x000001B9E24078B0, 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 0x000001B9E23D8670, 8 bytes long.
 Data: <  &#243;&#227;    > 00 00 F3 E3 B9 01 00 00 
{3833953} normal block at 0x000001B9E23D8710, 8 bytes long.
 Data: <&#176; &#246;&#227;    > B0 00 F6 E3 B9 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B9E23E2E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B9E23CBCA0, 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 0x000001B9E23E4780, 16 bytes long.
 Data: <xO>&#226;            > 78 4F 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B9E23E40A0, 16 bytes long.
 Data: <PO>&#226;            > 50 4F 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B9E23DCCE0, 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 0x000001B9E23E4B90, 16 bytes long.
 Data: <(O>&#226;            > 28 4F 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B9E23E4B40, 16 bytes long.
 Data: < O>&#226;            > 00 4F 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B9E23E4AF0, 16 bytes long.
 Data: <&#216;N>&#226;            > D8 4E 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B9E23E4550, 16 bytes long.
 Data: <&#176;N>&#226;            > B0 4E 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B9E23DEC30, 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 0x000001B9E23E3FB0, 16 bytes long.
 Data: < b<&#226;            > 18 62 3C E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B9E23DD2E0, 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 0x000001B9E23E4AA0, 16 bytes long.
 Data: <&#240;a<&#226;            > F0 61 3C E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B9E23E3E70, 16 bytes long.
 Data: <&#200;a<&#226;            > C8 61 3C E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B9E23E4500, 16 bytes long.
 Data: <&#160;a<&#226;            > A0 61 3C E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B9E23E3D80, 16 bytes long.
 Data: <xa<&#226;            > 78 61 3C E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B9E23E3EC0, 16 bytes long.
 Data: <Pa<&#226;            > 50 61 3C E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B9E23E44B0, 16 bytes long.
 Data: <(a<&#226;            > 28 61 3C E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B9E23DC8C0, 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 0x000001B9E23E4460, 16 bytes long.
 Data: < a<&#226;            > 00 61 3C E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B9E23C6100, 320 bytes long.
 Data: <`D>&#226;    &#192;&#200;=&#226;    > 60 44 3E E2 B9 01 00 00 C0 C8 3D E2 B9 01 00 00 
{272} normal block at 0x000001B9E23E4410, 16 bytes long.
 Data: <&#144;N>&#226;            > 90 4E 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B9E23E4000, 16 bytes long.
 Data: <hN>&#226;            > 68 4E 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B9E23DCBC0, 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 0x000001B9E23E43C0, 16 bytes long.
 Data: <@N>&#226;            > 40 4E 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B9E23DD580, 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 0x000001B9E23E49B0, 16 bytes long.
 Data: < M>&#226;            > 88 4D 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B9E23E4320, 16 bytes long.
 Data: <`M>&#226;            > 60 4D 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B9E23E4690, 16 bytes long.
 Data: <8M>&#226;            > 38 4D 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B9E23E45F0, 16 bytes long.
 Data: < M>&#226;            > 10 4D 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B9E23E48C0, 16 bytes long.
 Data: <&#232;L>&#226;            > E8 4C 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B9E23E4960, 16 bytes long.
 Data: <&#192;L>&#226;            > C0 4C 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B9E23E42D0, 16 bytes long.
 Data: < &#237;=&#226;            > 10 ED 3D E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B9E23DED10, 40 bytes long.
 Data: <&#208;B>&#226;    &#176;x@&#226;    > D0 42 3E E2 B9 01 00 00 B0 78 40 E2 B9 01 00 00 
{258} normal block at 0x000001B9E23E4820, 16 bytes long.
 Data: <&#160;L>&#226;            > A0 4C 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B9E23E47D0, 16 bytes long.
 Data: <xL>&#226;            > 78 4C 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B9E23DCE60, 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 0x000001B9E23E3F60, 16 bytes long.
 Data: <PL>&#226;            > 50 4C 3E E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B9E23E4C50, 992 bytes long.
 Data: <`?>&#226;    `&#206;=&#226;    > 60 3F 3E E2 B9 01 00 00 60 CE 3D E2 B9 01 00 00 
{90} normal block at 0x000001B9E23DCF80, 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 0x000001B9E23D7C70, 16 bytes long.
 Data: < &#234;=&#226;            > 00 EA 3D E2 B9 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B9E23DEA00, 40 bytes long.
 Data: <p|=&#226;    &#128;&#207;=&#226;    > 70 7C 3D E2 B9 01 00 00 80 CF 3D E2 B9 01 00 00 
{67} normal block at 0x000001B9E23D8800, 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 0x000001B9E23D8350, 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 0x000001B9E23D7F90, 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 0x000001B9E23D87B0, 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 0x000001B9E23D88F0, 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 0x000001B9E23D8260, 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 0x000001B9E23D7E00, 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 0x000001B9E23D8A80, 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 0x000001B9E23D8490, 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 0x000001B9E23D8760, 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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