Task 38677864

Name test_922-GPUGRID_TEST_ATM_40STEP_20261023-28-40-RND9923_0
Workunit 31619718
Created 26 Oct 2026, 15:38:58 UTC
Sent 26 Oct 2026, 15:39:00 UTC
Report deadline 31 Oct 2026, 15:39:00 UTC
Received 26 Oct 2026, 16:00:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650591
Run time 19 min 56 sec
CPU time 18 min 48 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 32,075.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.06 MB
Peak swap size 12.96 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:40:13 (12484): wrapper (7.9.26016): starting
16:40:13 (12484): 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
16:40:14 (12484): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:40:14 (12484): 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 'G:\BOINC\DATA\slots\7\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 'G:\BOINC\DATA\slots\7\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
16:59:19 (12484): C:/Windows/system32/cmd.exe exited; CPU time 1128.328125
16:59:19 (12484): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 18196507 bytes.
Dumping objects ->
{3835187} normal block at 0x000001D8DC8783F0, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835176} normal block at 0x000001D8DE7033A0, 32 bytes long.
 Data: <HOME=G:\BOINC\DA> 48 4F 4D 45 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835165} normal block at 0x000001D8DE703C40, 32 bytes long.
 Data: <TMP=G:\BOINC\DAT> 54 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 54 
{3835154} normal block at 0x000001D8DE704120, 32 bytes long.
 Data: <TEMP=G:\BOINC\DA> 54 45 4D 50 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
{3835143} normal block at 0x000001D8DE703280, 32 bytes long.
 Data: <TMPDIR=G:\BOINC\> 54 4D 50 44 49 52 3D 47 3A 5C 42 4F 49 4E 43 5C 
{3835112} normal block at 0x000001D8DC878150, 48 bytes long.
 Data: <PATH=G:\BOINC\DA> 50 41 54 48 3D 47 3A 5C 42 4F 49 4E 43 5C 44 41 
..\api\boinc_api.cpp(309) : {3835099} normal block at 0x000001D8DC86F1D0, 8 bytes long.
 Data: <  &#228;&#220;&#216;   > 00 00 E4 DC D8 01 00 00 
{3833951} normal block at 0x000001D8DC86FB80, 8 bytes long.
 Data: < &#229;P&#222;&#216;   > 80 E5 50 DE D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D8DC871900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D8DC85FB00, 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 0x000001D8DC8770F0, 16 bytes long.
 Data: <( &#135;&#220;&#216;           > 28 7F 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D8DC877870, 16 bytes long.
 Data: <  &#135;&#220;&#216;           > 00 7F 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D8DC86DA80, 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 0x000001D8DC8777D0, 16 bytes long.
 Data: <&#216;~&#135;&#220;&#216;           > D8 7E 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D8DC877AA0, 16 bytes long.
 Data: <&#176;~&#135;&#220;&#216;           > B0 7E 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D8DC876FB0, 16 bytes long.
 Data: < ~&#135;&#220;&#216;           > 88 7E 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D8DC877640, 16 bytes long.
 Data: <`~&#135;&#220;&#216;           > 60 7E 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D8DC878070, 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 0x000001D8DC876F60, 16 bytes long.
 Data: <8&#233;&#133;&#220;&#216;           > 38 E9 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D8DC86D6C0, 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 0x000001D8DC8771E0, 16 bytes long.
 Data: < &#233;&#133;&#220;&#216;           > 10 E9 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D8DC877370, 16 bytes long.
 Data: <&#232;&#232;&#133;&#220;&#216;           > E8 E8 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D8DC876C40, 16 bytes long.
 Data: <&#192;&#232;&#133;&#220;&#216;           > C0 E8 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D8DC877550, 16 bytes long.
 Data: < &#232;&#133;&#220;&#216;           > 98 E8 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D8DC877190, 16 bytes long.
 Data: <p&#232;&#133;&#220;&#216;           > 70 E8 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D8DC876D30, 16 bytes long.
 Data: <H&#232;&#133;&#220;&#216;           > 48 E8 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D8DC86D5A0, 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 0x000001D8DC877460, 16 bytes long.
 Data: < &#232;&#133;&#220;&#216;           > 20 E8 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D8DC85E820, 320 bytes long.
 Data: <`t&#135;&#220;&#216;   &#160;&#213;&#134;&#220;&#216;   > 60 74 87 DC D8 01 00 00 A0 D5 86 DC D8 01 00 00 
{271} normal block at 0x000001D8DC877230, 16 bytes long.
 Data: <@~&#135;&#220;&#216;           > 40 7E 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D8DC8770A0, 16 bytes long.
 Data: < ~&#135;&#220;&#216;           > 18 7E 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D8DC86D540, 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 0x000001D8DC8779B0, 16 bytes long.
 Data: <&#240;}&#135;&#220;&#216;           > F0 7D 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D8DC86DF60, 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 0x000001D8DC876CE0, 16 bytes long.
 Data: <8}&#135;&#220;&#216;           > 38 7D 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D8DC876C90, 16 bytes long.
 Data: < }&#135;&#220;&#216;           > 10 7D 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D8DC877B90, 16 bytes long.
 Data: <&#232;|&#135;&#220;&#216;           > E8 7C 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D8DC877500, 16 bytes long.
 Data: <&#192;|&#135;&#220;&#216;           > C0 7C 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D8DC877820, 16 bytes long.
 Data: < |&#135;&#220;&#216;           > 98 7C 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D8DC8772D0, 16 bytes long.
 Data: <p|&#135;&#220;&#216;           > 70 7C 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D8DC876E20, 16 bytes long.
 Data: <`&#197;&#133;&#220;&#216;           > 60 C5 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D8DC85C560, 40 bytes long.
 Data: < n&#135;&#220;&#216;   P &#135;&#220;&#216;   > 20 6E 87 DC D8 01 00 00 50 81 87 DC D8 01 00 00 
{257} normal block at 0x000001D8DC876E70, 16 bytes long.
 Data: <P|&#135;&#220;&#216;           > 50 7C 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D8DC877320, 16 bytes long.
 Data: <(|&#135;&#220;&#216;           > 28 7C 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D8DC86DEA0, 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 0x000001D8DC877730, 16 bytes long.
 Data: < |&#135;&#220;&#216;           > 00 7C 87 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D8DC877C00, 992 bytes long.
 Data: <0w&#135;&#220;&#216;   &#160;&#222;&#134;&#220;&#216;   > 30 77 87 DC D8 01 00 00 A0 DE 86 DC D8 01 00 00 
{89} normal block at 0x000001D8DC86E140, 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 0x000001D8DC86EFA0, 16 bytes long.
 Data: < &#215;&#133;&#220;&#216;           > 20 D7 85 DC D8 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D8DC85D720, 40 bytes long.
 Data: <&#160;&#239;&#134;&#220;&#216;   @&#225;&#134;&#220;&#216;   > A0 EF 86 DC D8 01 00 00 40 E1 86 DC D8 01 00 00 
{66} normal block at 0x000001D8DC86F950, 16 bytes long.
 Data: < &#234;&#135;&#239;&#246;           > 80 EA 87 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D8DC86EF50, 16 bytes long.
 Data: <@&#233;&#135;&#239;&#246;           > 40 E9 87 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D8DC86F770, 16 bytes long.
 Data: <&#248;W&#132;&#239;&#246;           > F8 57 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D8DC86FC20, 16 bytes long.
 Data: <&#216;W&#132;&#239;&#246;           > D8 57 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D8DC86FDB0, 16 bytes long.
 Data: <P &#132;&#239;&#246;           > 50 04 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D8DC86F9A0, 16 bytes long.
 Data: <0 &#132;&#239;&#246;           > 30 04 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D8DC86FC70, 16 bytes long.
 Data: <&#224; &#132;&#239;&#246;           > E0 02 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D8DC86F8B0, 16 bytes long.
 Data: <  &#132;&#239;&#246;           > 10 04 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D8DC86F2C0, 16 bytes long.
 Data: <p &#132;&#239;&#246;           > 70 04 84 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D8DC86F220, 16 bytes long.
 Data: < &#192;&#130;&#239;&#246;           > 18 C0 82 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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