Task 38676964

Name test_139-GPUGRID_TEST_ATM_4STEP_20261023-2-4-RND6724_0
Workunit 31618855
Created 26 Oct 2026, 12:51:44 UTC
Sent 26 Oct 2026, 12:51:47 UTC
Report deadline 31 Oct 2026, 12:51:47 UTC
Received 26 Oct 2026, 14:04:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605313
Run time 24 min 23 sec
CPU time 22 min 12 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,247.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.38 MB
Peak swap size 9.79 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:45:48 (39940): wrapper (7.9.26016): starting
08:45:48 (39940): 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
08:45:49 (39940): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:45:49 (39940): 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
09:09:21 (39940): C:/Windows/system32/cmd.exe exited; CPU time 1332.703125
09:09:21 (39940): 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: 28465397 bytes.
Dumping objects ->
{3835221} normal block at 0x000001F55C8D9A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x000001F55C8DA410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000001F55C8D9D10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835188} normal block at 0x000001F55C8DA2C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835177} normal block at 0x000001F55C8DA250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835146} normal block at 0x000001F55E607D80, 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) : {3835133} normal block at 0x000001F55C8AB380, 8 bytes long.
 Data: <  &#214;\&#245;   > 00 00 D6 5C F5 01 00 00 
{3833975} normal block at 0x000001F55C8AB6F0, 8 bytes long.
 Data: <&#176;Df^&#245;   > B0 44 66 5E F5 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001F55C8B2D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001F55C8A7560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001F55C8B6D60, 16 bytes long.
 Data: <&#232;v&#139;\&#245;           > E8 76 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F55C8B69A0, 16 bytes long.
 Data: <&#192;v&#139;\&#245;           > C0 76 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001F55C8AF100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001F55C8B7120, 16 bytes long.
 Data: < v&#139;\&#245;           > 98 76 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F55C8B70D0, 16 bytes long.
 Data: <pv&#139;\&#245;           > 70 76 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F55C8B6D10, 16 bytes long.
 Data: <Hv&#139;\&#245;           > 48 76 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F55C8B6950, 16 bytes long.
 Data: < v&#139;\&#245;           > 20 76 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F55C8B0040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001F55C8B7210, 16 bytes long.
 Data: < &#156;&#138;\&#245;           > 98 9C 8A 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F55C8AF400, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001F55C8B6860, 16 bytes long.
 Data: <p&#156;&#138;\&#245;           > 70 9C 8A 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F55C8B6F40, 16 bytes long.
 Data: <H&#156;&#138;\&#245;           > 48 9C 8A 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F55C8B6EF0, 16 bytes long.
 Data: < &#156;&#138;\&#245;           > 20 9C 8A 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F55C8B6A40, 16 bytes long.
 Data: <&#248;&#155;&#138;\&#245;           > F8 9B 8A 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F55C8B69F0, 16 bytes long.
 Data: <&#208;&#155;&#138;\&#245;           > D0 9B 8A 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F55C8B6450, 16 bytes long.
 Data: <&#168;&#155;&#138;\&#245;           > A8 9B 8A 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F55C8AF0A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001F55C8B6810, 16 bytes long.
 Data: < &#155;&#138;\&#245;           > 80 9B 8A 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F55C8A9B80, 320 bytes long.
 Data: < h&#139;\&#245;   &#160;&#240;&#138;\&#245;   > 10 68 8B 5C F5 01 00 00 A0 F0 8A 5C F5 01 00 00 
{283} normal block at 0x000001F55C8B6B30, 16 bytes long.
 Data: < v&#139;\&#245;           > 00 76 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F55C8B6900, 16 bytes long.
 Data: <&#216;u&#139;\&#245;           > D8 75 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F55C8AF820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001F55C8B6AE0, 16 bytes long.
 Data: <&#176;u&#139;\&#245;           > B0 75 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F55C8AF220, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001F55C8B66D0, 16 bytes long.
 Data: <&#248;t&#139;\&#245;           > F8 74 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F55C8B6BD0, 16 bytes long.
 Data: <&#208;t&#139;\&#245;           > D0 74 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F55C8B6540, 16 bytes long.
 Data: <&#168;t&#139;\&#245;           > A8 74 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F55C8B6770, 16 bytes long.
 Data: < t&#139;\&#245;           > 80 74 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F55C8B6680, 16 bytes long.
 Data: <Xt&#139;\&#245;           > 58 74 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F55C8B7260, 16 bytes long.
 Data: <0t&#139;\&#245;           > 30 74 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F55C8B6CC0, 16 bytes long.
 Data: <&#240;&#254;&#138;\&#245;           > F0 FE 8A 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F55C8AFEF0, 40 bytes long.
 Data: <&#192;l&#139;\&#245;    }`^&#245;   > C0 6C 8B 5C F5 01 00 00 80 7D 60 5E F5 01 00 00 
{269} normal block at 0x000001F55C8B6A90, 16 bytes long.
 Data: < t&#139;\&#245;           > 10 74 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F55C8B7170, 16 bytes long.
 Data: <&#232;s&#139;\&#245;           > E8 73 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F55C8AEE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001F55C8B6E50, 16 bytes long.
 Data: <&#192;s&#139;\&#245;           > C0 73 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F55C8B73C0, 992 bytes long.
 Data: <Pn&#139;\&#245;    &#238;&#138;\&#245;   > 50 6E 8B 5C F5 01 00 00 00 EE 8A 5C F5 01 00 00 
{101} normal block at 0x000001F55C8AFA00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001F55C8ABAB0, 16 bytes long.
 Data: <  &#139;\&#245;           > 90 01 8B 5C F5 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001F55C8B0190, 40 bytes long.
 Data: <&#176;&#186;&#138;\&#245;    &#250;&#138;\&#245;   > B0 BA 8A 5C F5 01 00 00 00 FA 8A 5C F5 01 00 00 
{78} normal block at 0x000001F55C8AB970, 16 bytes long.
 Data: < &#234;&#178;&#243;&#247;           > 80 EA B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001F55C8ABA60, 16 bytes long.
 Data: <@&#233;&#178;&#243;&#247;           > 40 E9 B2 F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001F55C8AB740, 16 bytes long.
 Data: <&#248;W&#175;&#243;&#247;           > F8 57 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001F55C8ABBA0, 16 bytes long.
 Data: <&#216;W&#175;&#243;&#247;           > D8 57 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F55C8AAF70, 16 bytes long.
 Data: <P &#175;&#243;&#247;           > 50 04 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F55C8ABC90, 16 bytes long.
 Data: <0 &#175;&#243;&#247;           > 30 04 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F55C8AB5B0, 16 bytes long.
 Data: <&#224; &#175;&#243;&#247;           > E0 02 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F55C8AB2E0, 16 bytes long.
 Data: <  &#175;&#243;&#247;           > 10 04 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F55C8ABD30, 16 bytes long.
 Data: <p &#175;&#243;&#247;           > 70 04 AF F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F55C8AB560, 16 bytes long.
 Data: < &#192;&#173;&#243;&#247;           > 18 C0 AD F3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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