Task 38658830

Name test_1078-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND1677_0
Workunit 31602394
Created 24 Oct 2026, 13:03:19 UTC
Sent 24 Oct 2026, 14:09:57 UTC
Report deadline 29 Oct 2026, 14:09:57 UTC
Received 24 Oct 2026, 14:34:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613320
Run time 17 min
CPU time 15 min 57 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 50,491.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.09 MB
Peak swap size 10.03 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:12:09 (4604): wrapper (7.9.26016): starting
16:12:09 (4604): 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
16:12:10 (4604): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:12:10 (4604): 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
16:28:19 (4604): C:/Windows/system32/cmd.exe exited; CPU time 957.953125
16:28:19 (4604): 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: 15680797 bytes.
Dumping objects ->
{3835498} normal block at 0x000002DED2AA7310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000002DED2AA7690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000002DED2AA7620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x000002DED2AA7230, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x000002DED2AA74D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x000002DED4879C70, 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) : {3835410} normal block at 0x000002DED2A9ECC0, 8 bytes long.
 Data: <  &#243;&#210;&#222;   > 00 00 F3 D2 DE 02 00 00 
{3833963} normal block at 0x000002DED2A9EE00, 8 bytes long.
 Data: < Z &#212;&#222;   > 90 5A 90 D4 DE 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002DED2AA2440, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002DED2A97770, 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 0x000002DED2AA6B30, 16 bytes long.
 Data: < p&#170;&#210;&#222;           > 08 70 AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002DED2AA5F00, 16 bytes long.
 Data: <&#224;o&#170;&#210;&#222;           > E0 6F AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002DED2AA0B30, 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 0x000002DED2AA66D0, 16 bytes long.
 Data: <&#184;o&#170;&#210;&#222;           > B8 6F AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DED2AA6590, 16 bytes long.
 Data: < o&#170;&#210;&#222;           > 90 6F AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DED2AA6540, 16 bytes long.
 Data: <ho&#170;&#210;&#222;           > 68 6F AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DED2AA6AE0, 16 bytes long.
 Data: <@o&#170;&#210;&#222;           > 40 6F AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002DED2AA77E0, 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 0x000002DED2AA6A90, 16 bytes long.
 Data: <&#232;&#183;&#168;&#210;&#222;           > E8 B7 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002DED2AA0530, 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 0x000002DED2AA6090, 16 bytes long.
 Data: <&#192;&#183;&#168;&#210;&#222;           > C0 B7 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DED2AA6810, 16 bytes long.
 Data: < &#183;&#168;&#210;&#222;           > 98 B7 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DED2AA6A40, 16 bytes long.
 Data: <p&#183;&#168;&#210;&#222;           > 70 B7 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DED2AA6630, 16 bytes long.
 Data: <H&#183;&#168;&#210;&#222;           > 48 B7 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DED2AA69F0, 16 bytes long.
 Data: < &#183;&#168;&#210;&#222;           > 20 B7 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DED2AA67C0, 16 bytes long.
 Data: <&#248;&#182;&#168;&#210;&#222;           > F8 B6 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002DED2A9FE10, 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 0x000002DED2AA65E0, 16 bytes long.
 Data: <&#208;&#182;&#168;&#210;&#222;           > D0 B6 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002DED2A8B6D0, 320 bytes long.
 Data: <&#224;e&#170;&#210;&#222;    &#254;&#169;&#210;&#222;   > E0 65 AA D2 DE 02 00 00 10 FE A9 D2 DE 02 00 00 
{277} normal block at 0x000002DED2AA69A0, 16 bytes long.
 Data: < o&#170;&#210;&#222;           > 20 6F AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DED2AA6C20, 16 bytes long.
 Data: <&#248;n&#170;&#210;&#222;           > F8 6E AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002DED2AA0BF0, 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 0x000002DED2AA62C0, 16 bytes long.
 Data: <&#208;n&#170;&#210;&#222;           > D0 6E AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002DED2AA0AD0, 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 0x000002DED2AA6950, 16 bytes long.
 Data: < n&#170;&#210;&#222;           > 18 6E AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DED2AA6040, 16 bytes long.
 Data: <&#240;m&#170;&#210;&#222;           > F0 6D AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DED2AA6680, 16 bytes long.
 Data: <&#200;m&#170;&#210;&#222;           > C8 6D AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DED2AA6C70, 16 bytes long.
 Data: <&#160;m&#170;&#210;&#222;           > A0 6D AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DED2AA5FF0, 16 bytes long.
 Data: <xm&#170;&#210;&#222;           > 78 6D AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002DED2AA64F0, 16 bytes long.
 Data: <Pm&#170;&#210;&#222;           > 50 6D AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DED2AA6270, 16 bytes long.
 Data: <&#176;&#213;&#168;&#210;&#222;           > B0 D5 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002DED2A8D5B0, 40 bytes long.
 Data: <pb&#170;&#210;&#222;   p&#156;&#135;&#212;&#222;   > 70 62 AA D2 DE 02 00 00 70 9C 87 D4 DE 02 00 00 
{263} normal block at 0x000002DED2AA6310, 16 bytes long.
 Data: <0m&#170;&#210;&#222;           > 30 6D AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DED2AA5DC0, 16 bytes long.
 Data: < m&#170;&#210;&#222;           > 08 6D AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002DED2AA0950, 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 0x000002DED2AA5F50, 16 bytes long.
 Data: <&#224;l&#170;&#210;&#222;           > E0 6C AA D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002DED2AA6CE0, 992 bytes long.
 Data: <P_&#170;&#210;&#222;   P	&#170;&#210;&#222;   > 50 5F AA D2 DE 02 00 00 50 09 AA D2 DE 02 00 00 
{95} normal block at 0x000002DED2AA0CB0, 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 0x000002DED2A9EC70, 16 bytes long.
 Data: <&#192;&#201;&#168;&#210;&#222;           > C0 C9 A8 D2 DE 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002DED2A8C9C0, 40 bytes long.
 Data: <p&#236;&#169;&#210;&#222;   &#176; &#170;&#210;&#222;   > 70 EC A9 D2 DE 02 00 00 B0 0C AA D2 DE 02 00 00 
{72} normal block at 0x000002DED2A9ED60, 16 bytes long.
 Data: < &#234;r&#176;&#247;           > 80 EA 72 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002DED2A9E4A0, 16 bytes long.
 Data: <@&#233;r&#176;&#247;           > 40 E9 72 B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002DED2A9E220, 16 bytes long.
 Data: <&#248;Wo&#176;&#247;           > F8 57 6F B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002DED2A9E770, 16 bytes long.
 Data: <&#216;Wo&#176;&#247;           > D8 57 6F B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002DED2A9E540, 16 bytes long.
 Data: <P o&#176;&#247;           > 50 04 6F B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002DED2A9F120, 16 bytes long.
 Data: <0 o&#176;&#247;           > 30 04 6F B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002DED2A9E6D0, 16 bytes long.
 Data: <&#224; o&#176;&#247;           > E0 02 6F B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002DED2A9E950, 16 bytes long.
 Data: <  o&#176;&#247;           > 10 04 6F B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002DED2A9EEF0, 16 bytes long.
 Data: <p o&#176;&#247;           > 70 04 6F B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002DED2A9EC20, 16 bytes long.
 Data: < &#192;m&#176;&#247;           > 18 C0 6D B0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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