Task 38659957

Name test_1806-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND3942_0
Workunit 31603489
Created 24 Oct 2026, 13:41:38 UTC
Sent 24 Oct 2026, 16:52:38 UTC
Report deadline 29 Oct 2026, 16:52:38 UTC
Received 24 Oct 2026, 19:47:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613000
Run time 1 hours 7 min 5 sec
CPU time 1 hours 1 min 3 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 3,094.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.12 MB
Peak swap size 2.16 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:49:06 (10832): wrapper (7.9.26016): starting
00:49:06 (10832): 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
00:50:15 (10832): Library/usr/bin/tar.exe exited; CPU time 0.046875
00:50:15 (10832): 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
02:13:46 (10832): C:/Windows/system32/cmd.exe exited; CPU time 3663.546875
02:13:46 (10832): 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: 104511059 bytes.
Dumping objects ->
{3835217} normal block at 0x000002BF19C40CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002BF19C416B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x000002BF19C40C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835184} normal block at 0x000002BF19C40A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002BF19C40A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835142} normal block at 0x000002BF19D35B10, 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) : {3835128} normal block at 0x000002BF182C79D0, 8 bytes long.
 Data: <  # &#191;   > 00 00 23 18 BF 02 00 00 
{3833963} normal block at 0x000002BF182C7AC0, 8 bytes long.
 Data: <@M&#220; &#191;   > 40 4D DC 19 BF 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002BF182D3EE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002BF182B6A50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002BF182D5920, 16 bytes long.
 Data: < q- &#191;           > 98 71 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BF182D5830, 16 bytes long.
 Data: <pq- &#191;           > 70 71 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BF182CD300, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002BF182D5650, 16 bytes long.
 Data: <Hq- &#191;           > 48 71 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BF182D5600, 16 bytes long.
 Data: < q- &#191;           > 20 71 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BF182D55B0, 16 bytes long.
 Data: <&#248;p- &#191;           > F8 70 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BF182D5510, 16 bytes long.
 Data: <&#208;p- &#191;           > D0 70 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BF182CD920, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002BF182D5470, 16 bytes long.
 Data: <&#232;i+ &#191;           > E8 69 2B 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BF182CD240, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002BF182D5420, 16 bytes long.
 Data: <&#192;i+ &#191;           > C0 69 2B 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BF182D5BA0, 16 bytes long.
 Data: < i+ &#191;           > 98 69 2B 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BF182D4D90, 16 bytes long.
 Data: <pi+ &#191;           > 70 69 2B 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BF182D5790, 16 bytes long.
 Data: <Hi+ &#191;           > 48 69 2B 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BF182D53D0, 16 bytes long.
 Data: < i+ &#191;           > 20 69 2B 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BF182D5740, 16 bytes long.
 Data: <&#248;h+ &#191;           > F8 68 2B 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BF182CC580, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002BF182D4D40, 16 bytes long.
 Data: <&#208;h+ &#191;           > D0 68 2B 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BF182B68D0, 320 bytes long.
 Data: <@M- &#191;    &#197;, &#191;   > 40 4D 2D 18 BF 02 00 00 80 C5 2C 18 BF 02 00 00 
{277} normal block at 0x000002BF182D5330, 16 bytes long.
 Data: <&#176;p- &#191;           > B0 70 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BF182D51F0, 16 bytes long.
 Data: < p- &#191;           > 88 70 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BF182CCEE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002BF182D57E0, 16 bytes long.
 Data: <`p- &#191;           > 60 70 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BF182CC9A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002BF182D52E0, 16 bytes long.
 Data: <&#168;o- &#191;           > A8 6F 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BF182D5150, 16 bytes long.
 Data: < o- &#191;           > 80 6F 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BF182D5C40, 16 bytes long.
 Data: <Xo- &#191;           > 58 6F 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002BF182D5240, 16 bytes long.
 Data: <0o- &#191;           > 30 6F 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BF182D5560, 16 bytes long.
 Data: < o- &#191;           > 08 6F 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BF182D5290, 16 bytes long.
 Data: <&#224;n- &#191;           > E0 6E 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BF182D5010, 16 bytes long.
 Data: <&#160;&#213;, &#191;           > A0 D5 2C 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BF182CD5A0, 40 bytes long.
 Data: < P- &#191;    [&#211; &#191;   > 10 50 2D 18 BF 02 00 00 10 5B D3 19 BF 02 00 00 
{263} normal block at 0x000002BF182D58D0, 16 bytes long.
 Data: <&#192;n- &#191;           > C0 6E 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BF182D51A0, 16 bytes long.
 Data: < n- &#191;           > 98 6E 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BF182CCF40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002BF182D54C0, 16 bytes long.
 Data: <pn- &#191;           > 70 6E 2D 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BF182D6E70, 992 bytes long.
 Data: <&#192;T- &#191;   @&#207;, &#191;   > C0 54 2D 18 BF 02 00 00 40 CF 2C 18 BF 02 00 00 
{95} normal block at 0x000002BF182CD120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002BF182C77A0, 16 bytes long.
 Data: <&#176;&#216;, &#191;           > B0 D8 2C 18 BF 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002BF182CD8B0, 40 bytes long.
 Data: <&#160;w, &#191;    &#209;, &#191;   > A0 77 2C 18 BF 02 00 00 20 D1 2C 18 BF 02 00 00 
{72} normal block at 0x000002BF182C8100, 16 bytes long.
 Data: < &#234;&#137;&#254;&#246;           > 80 EA 89 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002BF182C80B0, 16 bytes long.
 Data: <@&#233;&#137;&#254;&#246;           > 40 E9 89 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BF182C8290, 16 bytes long.
 Data: <&#248;W&#134;&#254;&#246;           > F8 57 86 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BF182C76B0, 16 bytes long.
 Data: <&#216;W&#134;&#254;&#246;           > D8 57 86 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BF182C7660, 16 bytes long.
 Data: <P &#134;&#254;&#246;           > 50 04 86 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BF182C83D0, 16 bytes long.
 Data: <0 &#134;&#254;&#246;           > 30 04 86 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BF182C8240, 16 bytes long.
 Data: <&#224; &#134;&#254;&#246;           > E0 02 86 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BF182C7E30, 16 bytes long.
 Data: <  &#134;&#254;&#246;           > 10 04 86 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BF182C7A20, 16 bytes long.
 Data: <p &#134;&#254;&#246;           > 70 04 86 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BF182C7FC0, 16 bytes long.
 Data: < &#192;&#132;&#254;&#246;           > 18 C0 84 FE F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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