Task 38698771

Name test_771-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND7870_0
Workunit 31639258
Created 3 Nov 2026, 2:04:32 UTC
Sent 3 Nov 2026, 2:04:34 UTC
Report deadline 8 Nov 2026, 2:04:34 UTC
Received 3 Nov 2026, 2:39:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645220
Run time 25 min 57 sec
CPU time 23 min 1 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 86,019.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 747.29 MB
Peak swap size 13.15 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:13:48 (49420): wrapper (7.9.26016): starting
18:13:48 (49420): 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
18:13:51 (49420): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:13:51 (49420): 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\32\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\32\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
18:38:31 (49420): C:/Windows/system32/cmd.exe exited; CPU time 1381.812500
18:38:31 (49420): 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: 39434287 bytes.
Dumping objects ->
{3835233} normal block at 0x0000022EA955D150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835222} normal block at 0x0000022EA955DD90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000022EA955D620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x0000022EA955D700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000022EA955D9A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x0000022EAB32D520, 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) : {3835145} normal block at 0x0000022EA9531B20, 8 bytes long.
 Data: <  &#159;&#169;.   > 00 00 9F A9 2E 02 00 00 
{3833961} normal block at 0x0000022EA9531C60, 8 bytes long.
 Data: < v8&#171;.   > 20 76 38 AB 2E 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022EA95266E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022EA9526A70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000022EA953A8D0, 16 bytes long.
 Data: <X&#173;S&#169;.           > 58 AD 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022EA953A790, 16 bytes long.
 Data: <0&#173;S&#169;.           > 30 AD 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022EA9535990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000022EA953A7E0, 16 bytes long.
 Data: < &#173;S&#169;.           > 08 AD 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022EA953A3D0, 16 bytes long.
 Data: <&#224;&#172;S&#169;.           > E0 AC 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022EA953A5B0, 16 bytes long.
 Data: <&#184;&#172;S&#169;.           > B8 AC 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022EA953A880, 16 bytes long.
 Data: < &#172;S&#169;.           > 90 AC 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022EA95337F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000022EA953A560, 16 bytes long.
 Data: < UR&#169;.           > 98 55 52 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022EA95358D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000022EA953A6A0, 16 bytes long.
 Data: <pUR&#169;.           > 70 55 52 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022EA9539CF0, 16 bytes long.
 Data: <HUR&#169;.           > 48 55 52 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022EA953A740, 16 bytes long.
 Data: < UR&#169;.           > 20 55 52 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022EA953A600, 16 bytes long.
 Data: <&#248;TR&#169;.           > F8 54 52 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022EA953A6F0, 16 bytes long.
 Data: <&#208;TR&#169;.           > D0 54 52 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022EA9539D40, 16 bytes long.
 Data: <&#168;TR&#169;.           > A8 54 52 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022EA9535870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000022EA9539CA0, 16 bytes long.
 Data: < TR&#169;.           > 80 54 52 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022EA9525480, 320 bytes long.
 Data: <&#160;&#156;S&#169;.   pXS&#169;.   > A0 9C 53 A9 2E 02 00 00 70 58 53 A9 2E 02 00 00 
{276} normal block at 0x0000022EA953A510, 16 bytes long.
 Data: <p&#172;S&#169;.           > 70 AC 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022EA9539C50, 16 bytes long.
 Data: <H&#172;S&#169;.           > 48 AC 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022EA9535AB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000022EA953A0B0, 16 bytes long.
 Data: < &#172;S&#169;.           > 20 AC 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022EA9535A50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000022EA9539E80, 16 bytes long.
 Data: <h&#171;S&#169;.           > 68 AB 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022EA953A330, 16 bytes long.
 Data: <@&#171;S&#169;.           > 40 AB 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022EA953A2E0, 16 bytes long.
 Data: < &#171;S&#169;.           > 18 AB 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022EA953A4C0, 16 bytes long.
 Data: <&#240;&#170;S&#169;.           > F0 AA 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022EA953A100, 16 bytes long.
 Data: <&#200;&#170;S&#169;.           > C8 AA 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022EA953A830, 16 bytes long.
 Data: <&#160;&#170;S&#169;.           > A0 AA 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022EA953A150, 16 bytes long.
 Data: < :S&#169;.           > 20 3A 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022EA9533A20, 40 bytes long.
 Data: <P&#161;S&#169;.    &#213;2&#171;.   > 50 A1 53 A9 2E 02 00 00 20 D5 32 AB 2E 02 00 00 
{262} normal block at 0x0000022EA9539E30, 16 bytes long.
 Data: < &#170;S&#169;.           > 80 AA 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022EA9539DE0, 16 bytes long.
 Data: <X&#170;S&#169;.           > 58 AA 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022EA9535810, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000022EA953A1F0, 16 bytes long.
 Data: <0&#170;S&#169;.           > 30 AA 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022EA953AA30, 992 bytes long.
 Data: <&#240;&#161;S&#169;.    XS&#169;.   > F0 A1 53 A9 2E 02 00 00 10 58 53 A9 2E 02 00 00 
{94} normal block at 0x0000022EA95356F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000022EA9531E40, 16 bytes long.
 Data: <p;S&#169;.           > 70 3B 53 A9 2E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022EA9533B70, 40 bytes long.
 Data: <@ S&#169;.   &#240;VS&#169;.   > 40 1E 53 A9 2E 02 00 00 F0 56 53 A9 2E 02 00 00 
{71} normal block at 0x0000022EA95322A0, 16 bytes long.
 Data: < &#234;&#222;$&#246;           > 80 EA DE 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022EA9532610, 16 bytes long.
 Data: <@&#233;&#222;$&#246;           > 40 E9 DE 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022EA9532160, 16 bytes long.
 Data: <&#248;W&#219;$&#246;           > F8 57 DB 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022EA9532200, 16 bytes long.
 Data: <&#216;W&#219;$&#246;           > D8 57 DB 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022EA9531AD0, 16 bytes long.
 Data: <P &#219;$&#246;           > 50 04 DB 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022EA9531A80, 16 bytes long.
 Data: <0 &#219;$&#246;           > 30 04 DB 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022EA9532570, 16 bytes long.
 Data: <&#224; &#219;$&#246;           > E0 02 DB 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022EA9531990, 16 bytes long.
 Data: <  &#219;$&#246;           > 10 04 DB 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022EA9531CB0, 16 bytes long.
 Data: <p &#219;$&#246;           > 70 04 DB 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022EA95322F0, 16 bytes long.
 Data: < &#192;&#217;$&#246;           > 18 C0 D9 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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