Task 38696658
| Name | test_838-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND3376_0 |
| Workunit | 31637279 |
| Created | 1 Nov 2026, 3:02:33 UTC |
| Sent | 1 Nov 2026, 3:02:39 UTC |
| Report deadline | 6 Nov 2026, 3:02:39 UTC |
| Received | 1 Nov 2026, 3:59:45 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630817 |
| Run time | 48 min 44 sec |
| CPU time | 43 min 16 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 13,451.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 749.77 MB |
| Peak swap size | 24.91 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
03:13:50 (10272): wrapper (7.9.26016): starting
03:13:50 (10272): 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
03:13:54 (10272): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:13:56 (10272): 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\68\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\68\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 2026-11-01 06:01:42 is 10037.7021926 s in the future
tar: r1/checkpoint.xml: time stamp 2026-11-01 06:01:43 is 10038.0397775 s in the future
tar: r10/checkpoint.xml: time stamp 2026-11-01 06:01:48 is 10041.5206168 s in the future
tar: r11/checkpoint.xml: time stamp 2026-11-01 06:01:48 is 10039.9551139 s in the future
tar: r12/checkpoint.xml: time stamp 2026-11-01 06:01:49 is 10039.972255 s in the future
tar: r13/checkpoint.xml: time stamp 2026-11-01 06:01:49 is 10039.1453247 s in the future
tar: r14/checkpoint.xml: time stamp 2026-11-01 06:01:50 is 10039.0369703 s in the future
tar: r15/checkpoint.xml: time stamp 2026-11-01 06:01:50 is 10038.0443878 s in the future
tar: r16/checkpoint.xml: time stamp 2026-11-01 06:01:51 is 10038.3411987 s in the future
tar: r17/checkpoint.xml: time stamp 2026-11-01 06:01:51 is 10037.5862906 s in the future
tar: r18/checkpoint.xml: time stamp 2026-11-01 06:01:52 is 10037.8743191 s in the future
tar: r19/checkpoint.xml: time stamp 2026-11-01 06:01:52 is 10037.199933 s in the future
tar: r2/checkpoint.xml: time stamp 2026-11-01 06:01:43 is 10027.2747107 s in the future
tar: r20/checkpoint.xml: time stamp 2026-11-01 06:01:53 is 10036.5919137 s in the future
tar: r21/checkpoint.xml: time stamp 2026-11-01 06:01:53 is 10035.8111121 s in the future
tar: r3/checkpoint.xml: time stamp 2026-11-01 06:01:44 is 10025.9997813 s in the future
tar: r4/checkpoint.xml: time stamp 2026-11-01 06:01:44 is 10025.2651145 s in the future
tar: r5/checkpoint.xml: time stamp 2026-11-01 06:01:45 is 10025.6347352 s in the future
tar: r6/checkpoint.xml: time stamp 2026-11-01 06:01:45 is 10024.9342136 s in the future
tar: r7/checkpoint.xml: time stamp 2026-11-01 06:01:46 is 10025.2268437 s in the future
tar: r8/checkpoint.xml: time stamp 2026-11-01 06:01:46 is 10024.5220262 s in the future
tar: r9/checkpoint.xml: time stamp 2026-11-01 06:01:47 is 10024.8382564 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
03:59:20 (10272): C:/Windows/system32/cmd.exe exited; CPU time 2596.250000
03:59:20 (10272): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 51571575 bytes.
Dumping objects ->
{3835233} normal block at 0x0000019DA4721410, 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 0x0000019DA47216B0, 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 0x0000019DA4720D10, 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 0x0000019DA4721250, 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 0x0000019DA4721480, 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 0x0000019DA4813CE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835147} normal block at 0x0000019DA4873660, 180 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) : {3835144} normal block at 0x0000019DA2979010, 8 bytes long.
Data: < ;¤ > 00 00 3B A4 9D 01 00 00
{3834543} normal block at 0x0000019DA4872EE0, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x0000019DA2979920, 8 bytes long.
Data: < ”‚¤ > A0 94 82 A4 9D 01 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000019DA297EC90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019DA296AC00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x0000019DA29843E0, 16 bytes long.
Data: <Ø\ ¢ > D8 5C 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000019DA2984160, 16 bytes long.
Data: <°\ ¢ > B0 5C 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000019DA297FD20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x0000019DA2984610, 16 bytes long.
Data: < \ ¢ > 88 5C 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019DA2983EE0, 16 bytes long.
Data: <`\ ¢ > 60 5C 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000019DA2983B20, 16 bytes long.
Data: <8\ ¢ > 38 5C 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000019DA2984110, 16 bytes long.
Data: < \ ¢ > 10 5C 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000019DA297E050, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x0000019DA2983C60, 16 bytes long.
Data: <Ø×–¢ > D8 D7 96 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019DA297FCC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x0000019DA29847A0, 16 bytes long.
Data: <°×–¢ > B0 D7 96 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000019DA2984250, 16 bytes long.
Data: < ×–¢ > 88 D7 96 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019DA29845C0, 16 bytes long.
Data: <`×–¢ > 60 D7 96 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019DA29847F0, 16 bytes long.
Data: <8×–¢ > 38 D7 96 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019DA2983A80, 16 bytes long.
Data: < ×–¢ > 10 D7 96 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019DA29839E0, 16 bytes long.
Data: <èÖ–¢ > E8 D6 96 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019DA297F600, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x0000019DA29846B0, 16 bytes long.
Data: <ÀÖ–¢ > C0 D6 96 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019DA296D6C0, 320 bytes long.
Data: <°F ¢ ö—¢ > B0 46 98 A2 9D 01 00 00 00 F6 97 A2 9D 01 00 00
{267} normal block at 0x0000019DA2984200, 16 bytes long.
Data: <ð[ ¢ > F0 5B 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000019DA2983A30, 16 bytes long.
Data: <È[ ¢ > C8 5B 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019DA297FC60, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x0000019DA2983C10, 16 bytes long.
Data: < [ ¢ > A0 5B 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000019DA297F5A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x0000019DA2983FD0, 16 bytes long.
Data: <èZ ¢ > E8 5A 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000019DA2984520, 16 bytes long.
Data: <ÀZ ¢ > C0 5A 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000019DA2983E90, 16 bytes long.
Data: < Z ¢ > 98 5A 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000019DA2983BC0, 16 bytes long.
Data: <pZ ¢ > 70 5A 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000019DA2983D50, 16 bytes long.
Data: <HZ ¢ > 48 5A 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000019DA2983D00, 16 bytes long.
Data: < Z ¢ > 20 5A 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000019DA2984750, 16 bytes long.
Data: < Û—¢ > 10 DB 97 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000019DA297DB10, 40 bytes long.
Data: <PG ¢ à<¤ > 50 47 98 A2 9D 01 00 00 E0 3C 81 A4 9D 01 00 00
{253} normal block at 0x0000019DA2983B70, 16 bytes long.
Data: < Z ¢ > 00 5A 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000019DA29844D0, 16 bytes long.
Data: <ØY ¢ > D8 59 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000019DA297F4E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x0000019DA29848E0, 16 bytes long.
Data: <°Y ¢ > B0 59 98 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x0000019DA29859B0, 992 bytes long.
Data: <àH ¢ àô—¢ > E0 48 98 A2 9D 01 00 00 E0 F4 97 A2 9D 01 00 00
{85} normal block at 0x0000019DA297EEE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x0000019DA2978F70, 16 bytes long.
Data: <Þ—¢ > 90 DE 97 A2 9D 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x0000019DA297DE90, 40 bytes long.
Data: <p—¢ àî—¢ > 70 8F 97 A2 9D 01 00 00 E0 EE 97 A2 9D 01 00 00
{62} normal block at 0x0000019DA2979420, 16 bytes long.
Data: <€ê +ö > 80 EA 20 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000019DA2979330, 16 bytes long.
Data: <@é +ö > 40 E9 20 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000019DA29791F0, 16 bytes long.
Data: <øW +ö > F8 57 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000019DA2979AB0, 16 bytes long.
Data: <ØW +ö > D8 57 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000019DA2979600, 16 bytes long.
Data: <P +ö > 50 04 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000019DA2979BA0, 16 bytes long.
Data: <0 +ö > 30 04 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000019DA2979150, 16 bytes long.
Data: <à +ö > E0 02 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000019DA2979290, 16 bytes long.
Data: < +ö > 10 04 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000019DA29795B0, 16 bytes long.
Data: <p +ö > 70 04 1D 2B F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000019DA29799C0, 16 bytes long.
Data: < À +ö > 18 C0 1B 2B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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