Task 38675145
| Name | test_199-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND4382_0 |
| Workunit | 31617142 |
| Created | 26 Oct 2026, 7:24:57 UTC |
| Sent | 26 Oct 2026, 7:24:59 UTC |
| Report deadline | 31 Oct 2026, 7:24:59 UTC |
| Received | 26 Oct 2026, 8:09:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647966 |
| Run time | 43 min 17 sec |
| CPU time | 41 min 12 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 | 750.47 MB |
| Peak swap size | 13.42 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:21:59 (5592): wrapper (7.9.26016): starting
14:21:59 (5592): 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
14:22:00 (5592): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:22:00 (5592): 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\36\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\36\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 2026-10-26 14:23:19 is 68.1265372 s in the future
tar: r1/checkpoint.xml: time stamp 2026-10-26 14:23:20 is 68.8093981 s in the future
tar: r10/checkpoint.xml: time stamp 2026-10-26 14:23:26 is 74.4928333 s in the future
tar: r11/checkpoint.xml: time stamp 2026-10-26 14:23:27 is 75.1744443 s in the future
tar: r12/checkpoint.xml: time stamp 2026-10-26 14:23:27 is 74.8574728 s in the future
tar: r13/checkpoint.xml: time stamp 2026-10-26 14:23:28 is 75.5415467 s in the future
tar: r14/checkpoint.xml: time stamp 2026-10-26 14:23:29 is 76.2050021 s in the future
tar: r15/checkpoint.xml: time stamp 2026-10-26 14:23:29 is 75.8876014 s in the future
tar: r16/checkpoint.xml: time stamp 2026-10-26 14:23:30 is 76.5711991 s in the future
tar: r17/checkpoint.xml: time stamp 2026-10-26 14:23:31 is 77.2560943 s in the future
tar: r18/checkpoint.xml: time stamp 2026-10-26 14:23:31 is 76.9405577 s in the future
tar: r19/checkpoint.xml: time stamp 2026-10-26 14:23:32 is 77.6186871 s in the future
tar: r2/checkpoint.xml: time stamp 2026-10-26 14:23:21 is 66.1986288 s in the future
tar: r20/checkpoint.xml: time stamp 2026-10-26 14:23:33 is 77.861761 s in the future
tar: r21/checkpoint.xml: time stamp 2026-10-26 14:23:34 is 78.5441974 s in the future
tar: r3/checkpoint.xml: time stamp 2026-10-26 14:23:21 is 65.2231385 s in the future
tar: r4/checkpoint.xml: time stamp 2026-10-26 14:23:22 is 65.9061326 s in the future
tar: r5/checkpoint.xml: time stamp 2026-10-26 14:23:23 is 66.5878131 s in the future
tar: r6/checkpoint.xml: time stamp 2026-10-26 14:23:23 is 66.269743 s in the future
tar: r7/checkpoint.xml: time stamp 2026-10-26 14:23:24 is 66.9523961 s in the future
tar: r8/checkpoint.xml: time stamp 2026-10-26 14:23:25 is 67.6352048 s in the future
tar: r9/checkpoint.xml: time stamp 2026-10-26 14:23:25 is 67.32746 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
15:04:12 (5592): C:/Windows/system32/cmd.exe exited; CPU time 2472.265625
15:04:12 (5592): 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: 36277897 bytes.
Dumping objects ->
{3835242} normal block at 0x0000020D970BDEE0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x0000020D970BD930, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x0000020D970BDD90, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835209} normal block at 0x0000020D970BDCB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835198} normal block at 0x0000020D95475120, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835167} normal block at 0x0000020D9710C730, 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) : {3835154} normal block at 0x0000020D9546B400, 8 bytes long.
Data: < ?• > 00 00 3F 95 0D 02 00 00
{3833985} normal block at 0x0000020D9546B2C0, 8 bytes long.
Data: < T — > 20 54 19 97 0D 02 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x0000020D95472A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x0000020D95467090, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x0000020D954773A0, 16 bytes long.
Data: <Ø|G• > D8 7C 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000020D95476F40, 16 bytes long.
Data: <°|G• > B0 7C 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000020D9546F620, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x0000020D95477440, 16 bytes long.
Data: < |G• > 88 7C 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000020D95476E00, 16 bytes long.
Data: <`|G• > 60 7C 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000020D95476E50, 16 bytes long.
Data: <8|G• > 38 7C 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000020D954772B0, 16 bytes long.
Data: < |G• > 10 7C 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020D95474CC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x0000020D95476EF0, 16 bytes long.
Data: <ØþE• > D8 FE 45 95 0D 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020D9546FAA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x0000020D954778F0, 16 bytes long.
Data: <°þE• > B0 FE 45 95 0D 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020D954778A0, 16 bytes long.
Data: < þE• > 88 FE 45 95 0D 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020D95476DB0, 16 bytes long.
Data: <`þE• > 60 FE 45 95 0D 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020D95477580, 16 bytes long.
Data: <8þE• > 38 FE 45 95 0D 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020D95476D60, 16 bytes long.
Data: < þE• > 10 FE 45 95 0D 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020D95477850, 16 bytes long.
Data: <èýE• > E8 FD 45 95 0D 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020D9546F5C0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{290} normal block at 0x0000020D95476D10, 16 bytes long.
Data: <ÀýE• > C0 FD 45 95 0D 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020D9545FDC0, 320 bytes long.
Data: < mG• ÀõF• > 10 6D 47 95 0D 02 00 00 C0 F5 46 95 0D 02 00 00
{288} normal block at 0x0000020D95476CC0, 16 bytes long.
Data: <ð{G• > F0 7B 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020D954776C0, 16 bytes long.
Data: <È{G• > C8 7B 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020D9546F800, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x0000020D95476C70, 16 bytes long.
Data: < {G• > A0 7B 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020D9546F380, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x0000020D95476C20, 16 bytes long.
Data: <èzG• > E8 7A 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020D95477670, 16 bytes long.
Data: <ÀzG• > C0 7A 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020D95476EA0, 16 bytes long.
Data: < zG• > 98 7A 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020D95477260, 16 bytes long.
Data: <pzG• > 70 7A 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020D95476B80, 16 bytes long.
Data: <HzG• > 48 7A 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020D95476B30, 16 bytes long.
Data: < zG• > 20 7A 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020D954777B0, 16 bytes long.
Data: <àKG• > E0 4B 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020D95474BE0, 40 bytes long.
Data: <°wG• 0Ç — > B0 77 47 95 0D 02 00 00 30 C7 10 97 0D 02 00 00
{274} normal block at 0x0000020D95477350, 16 bytes long.
Data: < zG• > 00 7A 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020D95476AE0, 16 bytes long.
Data: <ØyG• > D8 79 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020D9546FC80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x0000020D95477210, 16 bytes long.
Data: <°yG• > B0 79 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020D954779B0, 992 bytes long.
Data: < rG• üF• > 10 72 47 95 0D 02 00 00 80 FC 46 95 0D 02 00 00
{106} normal block at 0x0000020D9546F560, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x0000020D9546B540, 16 bytes long.
Data: <PLG• > 50 4C 47 95 0D 02 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x0000020D95474C50, 40 bytes long.
Data: <@µF• `õF• > 40 B5 46 95 0D 02 00 00 60 F5 46 95 0D 02 00 00
{83} normal block at 0x0000020D9546B3B0, 16 bytes long.
Data: < êž"ö > 80 EA 9E 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000020D9546BB80, 16 bytes long.
Data: <@éž"ö > 40 E9 9E 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000020D9546BDB0, 16 bytes long.
Data: <øW›"ö > F8 57 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000020D9546B810, 16 bytes long.
Data: <ØW›"ö > D8 57 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000020D9546BD60, 16 bytes long.
Data: <P ›"ö > 50 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000020D9546B220, 16 bytes long.
Data: <0 ›"ö > 30 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000020D9546B9F0, 16 bytes long.
Data: <à ›"ö > E0 02 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000020D9546C030, 16 bytes long.
Data: < ›"ö > 10 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000020D9546BCC0, 16 bytes long.
Data: <p ›"ö > 70 04 9B 22 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020D9546B450, 16 bytes long.
Data: < À "ö > 18 C0 99 22 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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