Task 38661389

Name test_582-GPUGRID_TEST_ATM_40STEP_20261023-6-40-RND2462_0
Workunit 31604808
Created 24 Oct 2026, 15:40:45 UTC
Sent 24 Oct 2026, 15:44:37 UTC
Report deadline 29 Oct 2026, 15:44:37 UTC
Received 24 Oct 2026, 16:31:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613873
Run time 32 min 12 sec
CPU time 29 min 52 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.24 MB
Peak swap size 6.94 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:02:54 (5296): wrapper (7.9.26016): starting
02:02:54 (5296): 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
02:02:55 (5296): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:02:55 (5296): 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\13\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\13\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 2026-10-24 17:39:36 is 56189.4815823 s in the future
tar: r1/checkpoint.xml: time stamp 2026-10-24 17:39:36 is 56189.0436888 s in the future
tar: r10/checkpoint.xml: time stamp 2026-10-24 17:39:40 is 56192.7428665 s in the future
tar: r11/checkpoint.xml: time stamp 2026-10-24 17:39:41 is 56193.4454454 s in the future
tar: r12/checkpoint.xml: time stamp 2026-10-24 17:39:41 is 56193.1382161 s in the future
tar: r13/checkpoint.xml: time stamp 2026-10-24 17:39:42 is 56193.8361952 s in the future
tar: r14/checkpoint.xml: time stamp 2026-10-24 17:39:42 is 56193.5347417 s in the future
tar: r15/checkpoint.xml: time stamp 2026-10-24 17:39:43 is 56194.2342995 s in the future
tar: r16/checkpoint.xml: time stamp 2026-10-24 17:39:43 is 56193.9190856 s in the future
tar: r17/checkpoint.xml: time stamp 2026-10-24 17:39:44 is 56194.6128654 s in the future
tar: r18/checkpoint.xml: time stamp 2026-10-24 17:39:44 is 56194.3123876 s in the future
tar: r19/checkpoint.xml: time stamp 2026-10-24 17:39:44 is 56194.0165974 s in the future
tar: r2/checkpoint.xml: time stamp 2026-10-24 17:39:37 is 56186.7189597 s in the future
tar: r20/checkpoint.xml: time stamp 2026-10-24 17:39:45 is 56194.4245271 s in the future
tar: r21/checkpoint.xml: time stamp 2026-10-24 17:39:45 is 56194.1287913 s in the future
tar: r3/checkpoint.xml: time stamp 2026-10-24 17:39:37 is 56185.8266096 s in the future
tar: r4/checkpoint.xml: time stamp 2026-10-24 17:39:38 is 56186.5093134 s in the future
tar: r5/checkpoint.xml: time stamp 2026-10-24 17:39:38 is 56186.1986685 s in the future
tar: r6/checkpoint.xml: time stamp 2026-10-24 17:39:39 is 56186.8994039 s in the future
tar: r7/checkpoint.xml: time stamp 2026-10-24 17:39:39 is 56186.6065427 s in the future
tar: r8/checkpoint.xml: time stamp 2026-10-24 17:39:39 is 56186.3125859 s in the future
tar: r9/checkpoint.xml: time stamp 2026-10-24 17:39:40 is 56187.0342984 s in the future
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
02:05:09 (16492): wrapper (7.9.26016): starting
02:05:09 (16492): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\13\tmp" existiert bereits.
tar: r0/checkpoint.xml: time stamp 2026-10-24 17:39:36 is 56043.2826272 s in the future
tar: r1/checkpoint.xml: time stamp 2026-10-24 17:39:36 is 56042.9698994 s in the future
tar: r10/checkpoint.xml: time stamp 2026-10-24 17:39:40 is 56046.6582645 s in the future
tar: r11/checkpoint.xml: time stamp 2026-10-24 17:39:41 is 56047.3636234 s in the future
tar: r12/checkpoint.xml: time stamp 2026-10-24 17:39:41 is 56046.724042 s in the future
tar: r13/checkpoint.xml: time stamp 2026-10-24 17:39:42 is 56047.4343862 s in the future
tar: r14/checkpoint.xml: time stamp 2026-10-24 17:39:42 is 56047.1257347 s in the future
tar: r15/checkpoint.xml: time stamp 2026-10-24 17:39:43 is 56047.6937086 s in the future
tar: r16/checkpoint.xml: time stamp 2026-10-24 17:39:43 is 56047.3061976 s in the future
tar: r17/checkpoint.xml: time stamp 2026-10-24 17:39:44 is 56048.0153231 s in the future
tar: r18/checkpoint.xml: time stamp 2026-10-24 17:39:44 is 56047.7365626 s in the future
tar: r19/checkpoint.xml: time stamp 2026-10-24 17:39:44 is 56047.4409292 s in the future
tar: r2/checkpoint.xml: time stamp 2026-10-24 17:39:37 is 56040.1281815 s in the future
tar: r20/checkpoint.xml: time stamp 2026-10-24 17:39:45 is 56047.8430976 s in the future
tar: r21/checkpoint.xml: time stamp 2026-10-24 17:39:45 is 56047.495651 s in the future
tar: r3/checkpoint.xml: time stamp 2026-10-24 17:39:37 is 56039.2036081 s in the future
tar: r4/checkpoint.xml: time stamp 2026-10-24 17:39:38 is 56039.9084889 s in the future
tar: r5/checkpoint.xml: time stamp 2026-10-24 17:39:38 is 56039.5937266 s in the future
tar: r6/checkpoint.xml: time stamp 2026-10-24 17:39:39 is 56040.2986745 s in the future
tar: r7/checkpoint.xml: time stamp 2026-10-24 17:39:39 is 56040.0123166 s in the future
tar: r8/checkpoint.xml: time stamp 2026-10-24 17:39:39 is 56039.7105126 s in the future
tar: r9/checkpoint.xml: time stamp 2026-10-24 17:39:40 is 56040.4054585 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
18:28:46 (16492): C:/Windows/system32/cmd.exe exited; CPU time 1792.250000
18:28:46 (16492): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 30681833 bytes.
Dumping objects ->
{1567} normal block at 0x0000029541F7BB30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1556} normal block at 0x0000029541F7BF20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1545} normal block at 0x0000029541F7C000, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1534} normal block at 0x0000029541F7BBA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1523} normal block at 0x0000029541F7BAC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1492} normal block at 0x0000029541F66240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1481} normal block at 0x0000029541F65A10, 140 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) : {1478} normal block at 0x0000029541F82850, 8 bytes long.
 Data: <   A    > 00 00 F0 41 95 02 00 00 
{880} normal block at 0x0000029541F65AF0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x0000029541F82AD0, 8 bytes long.
 Data: < 5 A    > 10 35 F8 41 95 02 00 00 
{289} normal block at 0x0000029541F6A5F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000029541F81F90, 16 bytes long.
 Data: < 4 A            > 18 34 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029541F81EF0, 16 bytes long.
 Data: < 3 A            > F0 33 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029541F7D8A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000029541F82490, 16 bytes long.
 Data: < 3 A            > C8 33 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029541F81EA0, 16 bytes long.
 Data: < 3 A            > A0 33 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029541F81E50, 16 bytes long.
 Data: <x3 A            > 78 33 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029541F82440, 16 bytes long.
 Data: <P3 A            > 50 33 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029541F7C150, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000029541F82800, 16 bytes long.
 Data: <   A            > 88 CC F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029541F7CE20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000029541F81DB0, 16 bytes long.
 Data: <`  A            > 60 CC F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029541F81D60, 16 bytes long.
 Data: <8  A            > 38 CC F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029541F825D0, 16 bytes long.
 Data: <   A            > 10 CC F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000029541F81D10, 16 bytes long.
 Data: <   A            > E8 CB F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029541F82670, 16 bytes long.
 Data: <   A            > C0 CB F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029541F827B0, 16 bytes long.
 Data: <   A            > 98 CB F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029541F7D3C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000029541F82580, 16 bytes long.
 Data: <p  A            > 70 CB F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029541F7CB70, 320 bytes long.
 Data: < % A       A    > 80 25 F8 41 95 02 00 00 C0 D3 F7 41 95 02 00 00 
{268} normal block at 0x0000029541F82940, 16 bytes long.
 Data: <03 A            > 30 33 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029541F82350, 16 bytes long.
 Data: < 3 A            > 08 33 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029541F7D060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000029541F823A0, 16 bytes long.
 Data: < 2 A            > E0 32 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029541F7D840, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000029541F82300, 16 bytes long.
 Data: <(2 A            > 28 32 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029541F82990, 16 bytes long.
 Data: < 2 A            > 00 32 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029541F81CC0, 16 bytes long.
 Data: < 1 A            > D8 31 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029541F82260, 16 bytes long.
 Data: < 1 A            > B0 31 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029541F82620, 16 bytes long.
 Data: < 1 A            > 88 31 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029541F82210, 16 bytes long.
 Data: <`1 A            > 60 31 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029541F828F0, 16 bytes long.
 Data: <`  A            > 60 BD F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029541F7BD60, 40 bytes long.
 Data: < ( A    @b A    > F0 28 F8 41 95 02 00 00 40 62 F6 41 95 02 00 00 
{254} normal block at 0x0000029541F81E00, 16 bytes long.
 Data: <@1 A            > 40 31 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000029541F82760, 16 bytes long.
 Data: < 1 A            > 18 31 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000029541F7D660, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000029541F823F0, 16 bytes long.
 Data: < 0 A            > F0 30 F8 41 95 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000029541F830F0, 992 bytes long.
 Data: < # A    `  A    > F0 23 F8 41 95 02 00 00 60 D6 F7 41 95 02 00 00 
{86} normal block at 0x0000029541F7D540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000029541F77690, 16 bytes long.
 Data: <   A            > E0 C0 F7 41 95 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000029541F7C0E0, 40 bytes long.
 Data: < v A    @  A    > 90 76 F7 41 95 02 00 00 40 D5 F7 41 95 02 00 00 
{63} normal block at 0x0000029541F77000, 16 bytes long.
 Data: <                > 80 EA 0E FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029541F778C0, 16 bytes long.
 Data: <@               > 40 E9 0E FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029541F777D0, 16 bytes long.
 Data: < W              > F8 57 0B FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029541F77230, 16 bytes long.
 Data: < W              > D8 57 0B FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029541F771E0, 16 bytes long.
 Data: <P               > 50 04 0B FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029541F76D30, 16 bytes long.
 Data: <0               > 30 04 0B FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000029541F77960, 16 bytes long.
 Data: <                > E0 02 0B FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000029541F76E70, 16 bytes long.
 Data: <                > 10 04 0B FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000029541F77870, 16 bytes long.
 Data: <p               > 70 04 0B FE F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000029541F77C80, 16 bytes long.
 Data: <                > 18 C0 09 FE F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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