Task 38676933
| Name | test_517-GPUGRID_TEST_ATM_40STEP_20261023-33-40-RND6426_0 |
| Workunit | 31618824 |
| Created | 26 Oct 2026, 12:46:27 UTC |
| Sent | 26 Oct 2026, 12:46:35 UTC |
| Report deadline | 31 Oct 2026, 12:46:35 UTC |
| Received | 26 Oct 2026, 14:37:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 653402 |
| Run time | 37 min 2 sec |
| CPU time | 32 min 13 sec |
| Validate state | Valid |
| Credit | 60,000.00 |
| Device peak FLOPS | 16,200.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 702.39 MB |
| Peak swap size | 8.39 GB |
| Peak disk usage | 3.03 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
09:40:41 (18264): wrapper (7.9.26016): starting
09:40:41 (18264): 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
09:40:44 (18264): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:40:44 (18264): 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 'D:\BOINC\DATA\slots\0\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 'D:\BOINC\DATA\slots\0\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) : {3835104} normal block at 0x0000014DA1CC0DE0, 8 bytes long.
Data: < % M > 00 00 25 A2 4D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000014DA1D9EB00, 1080 bytes long.
Data: <<L 8 > 3C 4C 00 00 CD CD CD CD 38 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000014DA1CB6720, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:33:02 (21472): wrapper (7.9.26016): starting
10:33:02 (21472): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\DATA\slots\0\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
10:37:05 (21472): C:/Windows/system32/cmd.exe exited; CPU time 197.000000
10:37:05 (21472): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 4568445 bytes.
Dumping objects ->
{1539} normal block at 0x00000221557C4560, 48 bytes long.
Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41
{1528} normal block at 0x00000221557BF270, 32 bytes long.
Data: <HOME=D:\BOINC\DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41
{1517} normal block at 0x00000221557BF4B0, 32 bytes long.
Data: <TMP=D:\BOINC\DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41 54
{1506} normal block at 0x00000221557BFBD0, 32 bytes long.
Data: <TEMP=D:\BOINC\DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41
{1495} normal block at 0x00000221557BFA50, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1464} normal block at 0x00000221557C45D0, 48 bytes long.
Data: <PATH=D:\BOINC\DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 44 41
..\api\boinc_api.cpp(309) : {1451} normal block at 0x00000221557C5AB0, 8 bytes long.
Data: < sU! > 00 00 73 55 21 02 00 00
{304} normal block at 0x00000221557C5F10, 8 bytes long.
Data: <Pg|U! > 50 67 7C 55 21 02 00 00
{295} normal block at 0x00000221557BE1A0, 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 0x00000221557C63C0, 16 bytes long.
Data: <HV|U! > 48 56 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000221557C66E0, 16 bytes long.
Data: < V|U! > 20 56 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000221557BF630, 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 0x00000221557C65A0, 16 bytes long.
Data: < U|U! > F8 55 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000221557C5830, 16 bytes long.
Data: < U|U! > D0 55 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000221557C60A0, 16 bytes long.
Data: < U|U! > A8 55 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000221557C6640, 16 bytes long.
Data: < U|U! > 80 55 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000221557C4790, 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 0x00000221557C6370, 16 bytes long.
Data: <8 {U! > 38 E0 7B 55 21 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000221557BF450, 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 0x00000221557C6690, 16 bytes long.
Data: < {U! > 10 E0 7B 55 21 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000221557C6050, 16 bytes long.
Data: < {U! > E8 DF 7B 55 21 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000221557C6000, 16 bytes long.
Data: < {U! > C0 DF 7B 55 21 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000221557C61E0, 16 bytes long.
Data: < {U! > 98 DF 7B 55 21 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000221557C57E0, 16 bytes long.
Data: <p {U! > 70 DF 7B 55 21 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000221557C5C40, 16 bytes long.
Data: <H {U! > 48 DF 7B 55 21 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000221557BFFF0, 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 0x00000221557C5E20, 16 bytes long.
Data: < {U! > 20 DF 7B 55 21 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000221557BDF20, 320 bytes long.
Data: < ^|U! {U! > 20 5E 7C 55 21 02 00 00 F0 FF 7B 55 21 02 00 00
{274} normal block at 0x00000221557C5790, 16 bytes long.
Data: <`U|U! > 60 55 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000221557C65F0, 16 bytes long.
Data: <8U|U! > 38 55 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000221557BFB10, 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 0x00000221557C58D0, 16 bytes long.
Data: < U|U! > 10 55 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000221557BFE70, 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 0x00000221557C5A60, 16 bytes long.
Data: <XT|U! > 58 54 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000221557C5A10, 16 bytes long.
Data: <0T|U! > 30 54 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000221557C5DD0, 16 bytes long.
Data: < T|U! > 08 54 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000221557C5D30, 16 bytes long.
Data: < S|U! > E0 53 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000221557C0940, 16 bytes long.
Data: < S|U! > B8 53 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000221557C03F0, 16 bytes long.
Data: < S|U! > 90 53 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000221557C0440, 16 bytes long.
Data: < I|U! > C0 49 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000221557C49C0, 40 bytes long.
Data: <@ |U! E|U! > 40 04 7C 55 21 02 00 00 D0 45 7C 55 21 02 00 00
{260} normal block at 0x00000221557C03A0, 16 bytes long.
Data: <pS|U! > 70 53 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000221557C0350, 16 bytes long.
Data: <HS|U! > 48 53 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000221557C0050, 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 0x00000221557C09E0, 16 bytes long.
Data: < S|U! > 20 53 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000221557C5320, 992 bytes long.
Data: < |U! P |U! > E0 09 7C 55 21 02 00 00 50 00 7C 55 21 02 00 00
{92} normal block at 0x00000221557BF510, 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 0x00000221557C0530, 16 bytes long.
Data: < H|U! > E0 48 7C 55 21 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000221557C48E0, 40 bytes long.
Data: <0 |U! {U! > 30 05 7C 55 21 02 00 00 10 F5 7B 55 21 02 00 00
{69} normal block at 0x00000221557C07B0, 16 bytes long.
Data: < > 80 EA F3 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000221557C0DA0, 16 bytes long.
Data: <@ > 40 E9 F3 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000221557C04E0, 16 bytes long.
Data: < W > F8 57 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000221557C0E40, 16 bytes long.
Data: < W > D8 57 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000221557C0C10, 16 bytes long.
Data: <P > 50 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000221557C1020, 16 bytes long.
Data: <0 > 30 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000221557C0580, 16 bytes long.
Data: < > E0 02 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000221557C0BC0, 16 bytes long.
Data: < > 10 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000221557C0490, 16 bytes long.
Data: <p > 70 04 F0 EA F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000221557C0D00, 16 bytes long.
Data: < > 18 C0 EE EA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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