Task 38699049
| Name | test_760-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND0074_0 |
| Workunit | 31639495 |
| Created | 3 Nov 2026, 12:04:30 UTC |
| Sent | 3 Nov 2026, 12:04:32 UTC |
| Report deadline | 8 Nov 2026, 12:04:32 UTC |
| Received | 3 Nov 2026, 13:53:29 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627499 |
| Run time | 44 min 9 sec |
| CPU time | 41 min 11 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 7,184.41 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 661.07 MB |
| Peak swap size | 5.23 GB |
| Peak disk usage | 4.19 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
13:06:35 (30756): wrapper (7.9.26016): starting
13:06:35 (30756): 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
13:06:37 (30756): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:06:37 (30756): 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\12\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\12\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835133} normal block at 0x000002140FDFEDA0, 8 bytes long.
Data: < > 00 00 DC 0F 14 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000021411B53730, 1080 bytes long.
Data: < t > 90 74 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002140FE00B40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:50:28 (30500): wrapper (7.9.26016): starting
14:50:28 (30500): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\12\tmp already exists.
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
14:53:06 (30500): C:/Windows/system32/cmd.exe exited; CPU time 129.562500
14:53:06 (30500): 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: 2536183 bytes.
Dumping objects ->
{1569} normal block at 0x0000023BDED64360, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1558} normal block at 0x0000023BDED64280, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1547} normal block at 0x0000023BDED64590, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1536} normal block at 0x0000023BDED64750, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1525} normal block at 0x0000023BDED64520, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1494} normal block at 0x0000023BDED4C5D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1483} normal block at 0x0000023BDED640A0, 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) : {1480} normal block at 0x0000023BDED65D60, 8 bytes long.
Data: < ; > 00 00 CF DE 3B 02 00 00
{882} normal block at 0x0000023BDED4D1C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{304} normal block at 0x0000023BDED65D10, 8 bytes long.
Data: <pd ; > 70 64 D6 DE 3B 02 00 00
{295} normal block at 0x0000023BDED4EF60, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x0000023BDED65F40, 16 bytes long.
Data: <xc ; > 78 63 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023BDED656D0, 16 bytes long.
Data: <Pc ; > 50 63 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023BDED5F270, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x0000023BDED65F90, 16 bytes long.
Data: <(c ; > 28 63 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023BDED65CC0, 16 bytes long.
Data: < c ; > 00 63 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023BDED65270, 16 bytes long.
Data: < b ; > D8 62 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023BDED65180, 16 bytes long.
Data: < b ; > B0 62 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023BDED644B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x0000023BDED652C0, 16 bytes long.
Data: <8@ ; > 38 40 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023BDED5FE10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x0000023BDED655E0, 16 bytes long.
Data: < @ ; > 10 40 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023BDED65C70, 16 bytes long.
Data: < ? ; > E8 3F D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023BDED65B30, 16 bytes long.
Data: < ? ; > C0 3F D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023BDED654A0, 16 bytes long.
Data: < ? ; > 98 3F D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023BDED65450, 16 bytes long.
Data: <p? ; > 70 3F D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023BDED65EF0, 16 bytes long.
Data: <H? ; > 48 3F D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023BDED5F450, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x0000023BDED65900, 16 bytes long.
Data: < ? ; > 20 3F D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023BDED63F20, 320 bytes long.
Data: < Y ; P ; > 00 59 D6 DE 3B 02 00 00 50 F4 D5 DE 3B 02 00 00
{274} normal block at 0x0000023BDED65540, 16 bytes long.
Data: < b ; > 90 62 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023BDED65400, 16 bytes long.
Data: <hb ; > 68 62 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023BDED5F390, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x0000023BDED65C20, 16 bytes long.
Data: <@b ; > 40 62 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023BDED5F990, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x0000023BDED65590, 16 bytes long.
Data: < a ; > 88 61 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023BDED65AE0, 16 bytes long.
Data: <`a ; > 60 61 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023BDED659A0, 16 bytes long.
Data: <8a ; > 38 61 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023BDED65630, 16 bytes long.
Data: < a ; > 10 61 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023BDED65680, 16 bytes long.
Data: < ` ; > E8 60 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023BDED65950, 16 bytes long.
Data: < ` ; > C0 60 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023BDED654F0, 16 bytes long.
Data: < G ; > C0 47 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023BDED647C0, 40 bytes long.
Data: < T ; ; > F0 54 D6 DE 3B 02 00 00 D0 C5 D4 DE 3B 02 00 00
{260} normal block at 0x0000023BDED659F0, 16 bytes long.
Data: < ` ; > A0 60 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023BDED65BD0, 16 bytes long.
Data: <x` ; > 78 60 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023BDED5F210, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x0000023BDED65B80, 16 bytes long.
Data: <P` ; > 50 60 D6 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023BDED66050, 992 bytes long.
Data: < [ ; ; > 80 5B D6 DE 3B 02 00 00 10 F2 D5 DE 3B 02 00 00
{92} normal block at 0x0000023BDED5F3F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x0000023BDED5EBB0, 16 bytes long.
Data: <` ; > 60 C5 D4 DE 3B 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x0000023BDED4C560, 40 bytes long.
Data: < ; ; > B0 EB D5 DE 3B 02 00 00 F0 F3 D5 DE 3B 02 00 00
{69} normal block at 0x0000023BDED5E0C0, 16 bytes long.
Data: < f > 80 EA 66 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023BDED5E930, 16 bytes long.
Data: <@ f > 40 E9 66 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023BDED5E340, 16 bytes long.
Data: < Wc > F8 57 63 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023BDED5E2F0, 16 bytes long.
Data: < Wc > D8 57 63 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023BDED5EF70, 16 bytes long.
Data: <P c > 50 04 63 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023BDED5EAC0, 16 bytes long.
Data: <0 c > 30 04 63 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023BDED5EC50, 16 bytes long.
Data: < c > E0 02 63 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023BDED5E750, 16 bytes long.
Data: < c > 10 04 63 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023BDED5E7F0, 16 bytes long.
Data: <p c > 70 04 63 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023BDED5ECA0, 16 bytes long.
Data: < a > 18 C0 61 98 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra