Task 38681359

Name test_806-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND8652_0
Workunit 31623027
Created 27 Oct 2026, 3:38:41 UTC
Sent 27 Oct 2026, 3:38:49 UTC
Report deadline 1 Nov 2026, 3:38:49 UTC
Received 27 Oct 2026, 5:22:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654060
Run time 25 min 35 sec
CPU time 23 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 23,707.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.24 MB
Peak swap size 8.41 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:57:15 (53860): wrapper (7.9.26016): starting
23:57:15 (53860): 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
23:57:16 (53860): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:57:16 (53860): 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
00:22:00 (53860): C:/Windows/system32/cmd.exe exited; CPU time 1439.906250
00:22:00 (53860): 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: 37450613 bytes.
Dumping objects ->
{3835258} normal block at 0x0000029A43758620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000029A418D4820, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000029A418D46D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835225} normal block at 0x0000029A418D4660, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x0000029A418D4C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835183} normal block at 0x0000029A43764040, 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) : {3835170} normal block at 0x0000029A418CF4D0, 8 bytes long.
 Data: <  &#221;A&#154;   > 00 00 DD 41 9A 02 00 00 
{3833959} normal block at 0x0000029A418CE5D0, 8 bytes long.
 Data: <&#160;H|C&#154;   > A0 48 7C 43 9A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000029A418D0EB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029A418C05D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000029A418D5C90, 16 bytes long.
 Data: <&#168;U A&#154;           > A8 55 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000029A418D57E0, 16 bytes long.
 Data: < U A&#154;           > 80 55 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029A418CFEE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000029A418D5E70, 16 bytes long.
 Data: <XU A&#154;           > 58 55 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029A418D60A0, 16 bytes long.
 Data: <0U A&#154;           > 30 55 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029A418D6050, 16 bytes long.
 Data: < U A&#154;           > 08 55 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000029A418D6140, 16 bytes long.
 Data: <&#224;T A&#154;           > E0 54 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029A418D4510, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000029A418D5CE0, 16 bytes long.
 Data: < &#142;&#140;A&#154;           > 98 8E 8C 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029A418CFFA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000029A418D5790, 16 bytes long.
 Data: <p&#142;&#140;A&#154;           > 70 8E 8C 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029A418D6320, 16 bytes long.
 Data: <H&#142;&#140;A&#154;           > 48 8E 8C 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029A418D5830, 16 bytes long.
 Data: < &#142;&#140;A&#154;           > 20 8E 8C 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029A418D5740, 16 bytes long.
 Data: <&#248; &#140;A&#154;           > F8 8D 8C 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029A418D56F0, 16 bytes long.
 Data: <&#208; &#140;A&#154;           > D0 8D 8C 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029A418D5BF0, 16 bytes long.
 Data: <&#168; &#140;A&#154;           > A8 8D 8C 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029A418D0360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000029A418D5C40, 16 bytes long.
 Data: <  &#140;A&#154;           > 80 8D 8C 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029A418C8D80, 320 bytes long.
 Data: <@\ A&#154;   `  A&#154;   > 40 5C 8D 41 9A 02 00 00 60 03 8D 41 9A 02 00 00 
{275} normal block at 0x0000029A418D5DD0, 16 bytes long.
 Data: <&#192;T A&#154;           > C0 54 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029A418D58D0, 16 bytes long.
 Data: < T A&#154;           > 98 54 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029A418D0480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000029A418D5AB0, 16 bytes long.
 Data: <pT A&#154;           > 70 54 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029A418D0240, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000029A418D5970, 16 bytes long.
 Data: <&#184;S A&#154;           > B8 53 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029A418D5F60, 16 bytes long.
 Data: < S A&#154;           > 90 53 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029A418D5880, 16 bytes long.
 Data: <hS A&#154;           > 68 53 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029A418D6640, 16 bytes long.
 Data: <@S A&#154;           > 40 53 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029A418D5B50, 16 bytes long.
 Data: < S A&#154;           > 18 53 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029A418CF070, 16 bytes long.
 Data: <&#240;R A&#154;           > F0 52 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029A418CEEE0, 16 bytes long.
 Data: <&#192;J A&#154;           > C0 4A 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029A418D4AC0, 40 bytes long.
 Data: <&#224;&#238;&#140;A&#154;   @@vC&#154;   > E0 EE 8C 41 9A 02 00 00 40 40 76 43 9A 02 00 00 
{261} normal block at 0x0000029A418CEC60, 16 bytes long.
 Data: <&#208;R A&#154;           > D0 52 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029A418CE670, 16 bytes long.
 Data: <&#168;R A&#154;           > A8 52 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029A418CF700, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000029A418CEC10, 16 bytes long.
 Data: < R A&#154;           > 80 52 8D 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029A418D5280, 992 bytes long.
 Data: < &#236;&#140;A&#154;    &#247;&#140;A&#154;   > 10 EC 8C 41 9A 02 00 00 00 F7 8C 41 9A 02 00 00 
{93} normal block at 0x0000029A418CF5E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000029A418CEAD0, 16 bytes long.
 Data: <p&#233;&#139;A&#154;           > 70 E9 8B 41 9A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000029A418BE970, 40 bytes long.
 Data: <&#208;&#234;&#140;A&#154;   &#224;&#245;&#140;A&#154;   > D0 EA 8C 41 9A 02 00 00 E0 F5 8C 41 9A 02 00 00 
{70} normal block at 0x0000029A418CF250, 16 bytes long.
 Data: < &#234;&#161;&#201;&#247;           > 80 EA A1 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029A418CF3E0, 16 bytes long.
 Data: <@&#233;&#161;&#201;&#247;           > 40 E9 A1 C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029A418CF340, 16 bytes long.
 Data: <&#248;W&#158;&#201;&#247;           > F8 57 9E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029A418CE850, 16 bytes long.
 Data: <&#216;W&#158;&#201;&#247;           > D8 57 9E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029A418CEE90, 16 bytes long.
 Data: <P &#158;&#201;&#247;           > 50 04 9E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029A418CF110, 16 bytes long.
 Data: <0 &#158;&#201;&#247;           > 30 04 9E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029A418CF020, 16 bytes long.
 Data: <&#224; &#158;&#201;&#247;           > E0 02 9E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029A418CEF30, 16 bytes long.
 Data: <  &#158;&#201;&#247;           > 10 04 9E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029A418CF430, 16 bytes long.
 Data: <p &#158;&#201;&#247;           > 70 04 9E C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029A418CF200, 16 bytes long.
 Data: < &#192;&#156;&#201;&#247;           > 18 C0 9C C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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