Task 38688765

Name test_665-GPUGRID_TEST_ATM_40STEP_20261023-39-40-RND8929_0
Workunit 31630087
Created 28 Oct 2026, 16:02:13 UTC
Sent 28 Oct 2026, 16:02:21 UTC
Report deadline 2 Nov 2026, 16:02:21 UTC
Received 28 Oct 2026, 16:33:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648831
Run time 28 min 31 sec
CPU time 25 min 39 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 83,070.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 739.50 MB
Peak swap size 13.15 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
00:57:25 (2492): wrapper (7.9.26016): starting
00:57:25 (2492): 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
00:57:27 (2492): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:57:27 (2492): 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\28\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\28\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.
tar: r0/checkpoint.xml: time stamp 2026-10-29 01:00:16 is 156.9691585 s in the future
tar: r1/checkpoint.xml: time stamp 2026-10-29 01:00:16 is 156.5112335 s in the future
tar: r10/checkpoint.xml: time stamp 2026-10-29 01:00:23 is 163.0889993 s in the future
tar: r11/checkpoint.xml: time stamp 2026-10-29 01:00:23 is 162.6497421 s in the future
tar: r12/checkpoint.xml: time stamp 2026-10-29 01:00:24 is 163.2314376 s in the future
tar: r13/checkpoint.xml: time stamp 2026-10-29 01:00:25 is 163.8023243 s in the future
tar: r14/checkpoint.xml: time stamp 2026-10-29 01:00:26 is 164.3878578 s in the future
tar: r15/checkpoint.xml: time stamp 2026-10-29 01:00:26 is 163.9162862 s in the future
tar: r16/checkpoint.xml: time stamp 2026-10-29 01:00:27 is 164.2971175 s in the future
tar: r17/checkpoint.xml: time stamp 2026-10-29 01:00:28 is 164.7461585 s in the future
tar: r18/checkpoint.xml: time stamp 2026-10-29 01:00:28 is 164.2351299 s in the future
tar: r19/checkpoint.xml: time stamp 2026-10-29 01:00:29 is 164.7143237 s in the future
tar: r2/checkpoint.xml: time stamp 2026-10-29 01:00:17 is 152.1280166 s in the future
tar: r20/checkpoint.xml: time stamp 2026-10-29 01:00:30 is 164.5545588 s in the future
tar: r21/checkpoint.xml: time stamp 2026-10-29 01:00:31 is 164.9699664 s in the future
tar: r3/checkpoint.xml: time stamp 2026-10-29 01:00:18 is 151.381723 s in the future
tar: r4/checkpoint.xml: time stamp 2026-10-29 01:00:19 is 151.8918574 s in the future
tar: r5/checkpoint.xml: time stamp 2026-10-29 01:00:19 is 151.3816599 s in the future
tar: r6/checkpoint.xml: time stamp 2026-10-29 01:00:20 is 151.7479677 s in the future
tar: r7/checkpoint.xml: time stamp 2026-10-29 01:00:21 is 152.197011 s in the future
tar: r8/checkpoint.xml: time stamp 2026-10-29 01:00:21 is 151.6633386 s in the future
tar: r9/checkpoint.xml: time stamp 2026-10-29 01:00:22 is 152.1650661 s in the future
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
01:24:15 (2492): C:/Windows/system32/cmd.exe exited; CPU time 1539.656250
01:24:15 (2492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 28598613 bytes.
Dumping objects ->
{3835370} normal block at 0x000001590072E360, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835359} normal block at 0x000001590072D720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835348} normal block at 0x000001590072D9C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835337} normal block at 0x000001590072DC60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000001590072E210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835295} normal block at 0x00000159026BD150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x00000159026D25E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835281} normal block at 0x00000159006FE620, 8 bytes long.
 Data: <    Y   > 00 00 8C 00 59 01 00 00 
{3834663} normal block at 0x00000159026D27F0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834061} normal block at 0x00000159006FDEA0, 8 bytes long.
 Data: <&#192;&#216;} Y   > C0 D8 7D 00 59 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000159006F9670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000159006F1670, 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 0x000001590070AC00, 16 bytes long.
 Data: <(&#179;p Y           > 28 B3 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001590070A980, 16 bytes long.
 Data: < &#179;p Y           > 00 B3 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015900705850, 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 0x000001590070AA70, 16 bytes long.
 Data: <&#216;&#178;p Y           > D8 B2 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001590070A070, 16 bytes long.
 Data: <&#176;&#178;p Y           > B0 B2 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001590070A110, 16 bytes long.
 Data: < &#178;p Y           > 88 B2 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001590070ABB0, 16 bytes long.
 Data: <`&#178;p Y           > 60 B2 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015900704460, 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 0x000001590070A480, 16 bytes long.
 Data: <( p Y           > 28 9D 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015900705DF0, 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 0x0000015900709EE0, 16 bytes long.
 Data: <  p Y           > 00 9D 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001590070A840, 16 bytes long.
 Data: <&#216; p Y           > D8 9C 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001590070A250, 16 bytes long.
 Data: <&#176; p Y           > B0 9C 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001590070A2F0, 16 bytes long.
 Data: <  p Y           > 88 9C 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001590070A430, 16 bytes long.
 Data: <` p Y           > 60 9C 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001590070AB60, 16 bytes long.
 Data: <8 p Y           > 38 9C 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015900706270, 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 0x0000015900709F80, 16 bytes long.
 Data: <  p Y           > 10 9C 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015900709C10, 320 bytes long.
 Data: <  p Y   pbp Y   > 80 9F 70 00 59 01 00 00 70 62 70 00 59 01 00 00 
{277} normal block at 0x000001590070A390, 16 bytes long.
 Data: <@&#178;p Y           > 40 B2 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001590070A520, 16 bytes long.
 Data: < &#178;p Y           > 18 B2 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000159007065D0, 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 0x000001590070AD90, 16 bytes long.
 Data: < &#177;p Y           > F0 B1 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000159007064B0, 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 0x000001590070A890, 16 bytes long.
 Data: <8&#177;p Y           > 38 B1 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001590070A020, 16 bytes long.
 Data: < &#177;p Y           > 10 B1 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001590070A160, 16 bytes long.
 Data: < &#176;p Y           > E8 B0 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001590070A3E0, 16 bytes long.
 Data: <&#192;&#176;p Y           > C0 B0 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001590070A6B0, 16 bytes long.
 Data: < &#176;p Y           > 98 B0 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015900709E90, 16 bytes long.
 Data: <p&#176;p Y           > 70 B0 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001590070A930, 16 bytes long.
 Data: <&#208;Dp Y           > D0 44 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000159007044D0, 40 bytes long.
 Data: <0&#169;p Y   P&#209;k Y   > 30 A9 70 00 59 01 00 00 50 D1 6B 02 59 01 00 00 
{263} normal block at 0x000001590070A200, 16 bytes long.
 Data: <P&#176;p Y           > 50 B0 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001590070AD40, 16 bytes long.
 Data: <(&#176;p Y           > 28 B0 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000015900705D30, 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 0x0000015900709FD0, 16 bytes long.
 Data: < &#176;p Y           > 00 B0 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001590070B000, 992 bytes long.
 Data: <&#208; p Y   0]p Y   > D0 9F 70 00 59 01 00 00 30 5D 70 00 59 01 00 00 
{95} normal block at 0x0000015900705B50, 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 0x00000159006FEB20, 16 bytes long.
 Data: <`Kp Y           > 60 4B 70 00 59 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000015900704B60, 40 bytes long.
 Data: <  o Y   P[p Y   > 20 EB 6F 00 59 01 00 00 50 5B 70 00 59 01 00 00 
{70} normal block at 0x00000159006FEAD0, 16 bytes long.
 Data: <   ;            > 80 EA 03 3B F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000159006FE8F0, 16 bytes long.
 Data: <@  ;            > 40 E9 03 3B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000159006FE990, 16 bytes long.
 Data: < W ;            > F8 57 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000159006FE5D0, 16 bytes long.
 Data: <&#216;W ;            > D8 57 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000159006FE4E0, 16 bytes long.
 Data: <P  ;            > 50 04 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000159006FE580, 16 bytes long.
 Data: <0  ;            > 30 04 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000159006FE300, 16 bytes long.
 Data: <   ;            > E0 02 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000159006FE6C0, 16 bytes long.
 Data: <   ;            > 10 04 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000159006FE2B0, 16 bytes long.
 Data: <p  ;            > 70 04 00 3B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000159006FDDB0, 16 bytes long.
 Data: < &#192; :            > 18 C0 FE 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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