Task 38583005
| Name | HIF2A_A27_A22_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND9586_0 |
| Workunit | 31547216 |
| Created | 13 Dec 2025, 17:04:17 UTC |
| Sent | 13 Dec 2025, 17:04:27 UTC |
| Report deadline | 18 Dec 2025, 17:04:27 UTC |
| Received | 14 Dec 2025, 6:17:33 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628714 |
| Run time | 6 hours 48 min 28 sec |
| CPU time | 5 hours 49 min 3 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,379.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 415.58 MB |
| Peak swap size | 1.87 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:31:25 (1304): wrapper (7.9.26016): starting
12:31:25 (1304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22_equil.pdb
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22_mdlambda.pdb
QB_A27_A22_min.pdb
QB_A27_A22_npt.pdb
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
QB_A27_A22_therm.pdb
run.bat
run.sh
12:31:27 (1304): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:31:27 (1304): 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\BOINC\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\BOINC\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) : {3835129} normal block at 0x000001683DC99DD0, 8 bytes long.
Data: < =h > 00 00 BE 3D 68 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001683F7E4A80, 1080 bytes long.
Data: < l > 20 0C 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001683DCA3250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:09:36 (11128): wrapper (7.9.26016): starting
19:09:36 (11128): 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\BOINC\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: Exiting with failure status due to previous errors
01:17:04 (11128): C:/Windows/system32/cmd.exe exited; CPU time 18781.671875
01:17:04 (11128): called boinc_finish(0)
0 bytes in 0 Free Blocks.
444 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: 356415021 bytes.
Dumping objects ->
{1566} normal block at 0x000001D12E19E950, 48 bytes long.
Data: <PATH=D:\BOINC_Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61
{1555} normal block at 0x000001D12E19F050, 48 bytes long.
Data: <HOME=D:\BOINC_Da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61
{1544} normal block at 0x000001D12E19D740, 32 bytes long.
Data: <TMP=D:\BOINC_Dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61 74
{1533} normal block at 0x000001D12E19ED40, 48 bytes long.
Data: <TEMP=D:\BOINC_Da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61
{1522} normal block at 0x000001D12E19EB10, 48 bytes long.
Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F
{1491} normal block at 0x000001D12E186840, 64 bytes long.
Data: <PATH=D:\BOINC_Da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 61
{1480} normal block at 0x000001D12E186220, 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) : {1477} normal block at 0x000001D12E1A3120, 8 bytes long.
Data: < / > 00 00 A4 2F D1 01 00 00
{878} normal block at 0x000001D12E189480, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{303} normal block at 0x000001D12E1A3A30, 8 bytes long.
Data: < S . > C0 53 1A 2E D1 01 00 00
{294} normal block at 0x000001D12E18DB00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001D12E1A3080, 16 bytes long.
Data: < R . > C8 52 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D12E1A39E0, 16 bytes long.
Data: < R . > A0 52 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D12E19CC60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001D12E1A37B0, 16 bytes long.
Data: <xR . > 78 52 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D12E1A2BD0, 16 bytes long.
Data: <PR . > 50 52 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D12E1A3170, 16 bytes long.
Data: <(R . > 28 52 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D12E1A3670, 16 bytes long.
Data: < R . > 00 52 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D12E19EAA0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001D12E1A2E00, 16 bytes long.
Data: < a . > B8 61 18 2E D1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D12E19CEA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001D12E1A3260, 16 bytes long.
Data: < a . > 90 61 18 2E D1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D12E1A3940, 16 bytes long.
Data: <ha . > 68 61 18 2E D1 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D12E1A2CC0, 16 bytes long.
Data: <@a . > 40 61 18 2E D1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D12E1A3490, 16 bytes long.
Data: < a . > 18 61 18 2E D1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D12E1A3030, 16 bytes long.
Data: < ` . > F0 60 18 2E D1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D12E1A2C70, 16 bytes long.
Data: < ` . > C8 60 18 2E D1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D12E19CD80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001D12E1A31C0, 16 bytes long.
Data: < ` . > A0 60 18 2E D1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D12E1860A0, 320 bytes long.
Data: < 1 . . > C0 31 1A 2E D1 01 00 00 80 CD 19 2E D1 01 00 00
{273} normal block at 0x000001D12E1A33A0, 16 bytes long.
Data: < Q . > E0 51 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D12E1A3210, 16 bytes long.
Data: < Q . > B8 51 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D12E19D380, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001D12E1A3580, 16 bytes long.
Data: < Q . > 90 51 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D12E19C840, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001D12E1A3990, 16 bytes long.
Data: < P . > D8 50 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D12E1A38A0, 16 bytes long.
Data: < P . > B0 50 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D12E1A3B20, 16 bytes long.
Data: < P . > 88 50 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D12E1A3AD0, 16 bytes long.
Data: <`P . > 60 50 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D12E1A34E0, 16 bytes long.
Data: <8P . > 38 50 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D12E1A3530, 16 bytes long.
Data: < P . > 10 50 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D12E1A35D0, 16 bytes long.
Data: < . > 80 EB 19 2E D1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D12E19EB80, 40 bytes long.
Data: < 5 . @h . > D0 35 1A 2E D1 01 00 00 40 68 18 2E D1 01 00 00
{259} normal block at 0x000001D12E1A36C0, 16 bytes long.
Data: < O . > F0 4F 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D12E1A3620, 16 bytes long.
Data: < O . > C8 4F 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D12E19CA20, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001D12E1A3A80, 16 bytes long.
Data: < O . > A0 4F 1A 2E D1 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D12E1A4FA0, 992 bytes long.
Data: < : . . > 80 3A 1A 2E D1 01 00 00 20 CA 19 2E D1 01 00 00
{91} normal block at 0x000001D12E19D6E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001D12E1983C0, 16 bytes long.
Data: < . > 00 EF 19 2E D1 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001D12E19EF00, 40 bytes long.
Data: < . . > C0 83 19 2E D1 01 00 00 E0 D6 19 2E D1 01 00 00
{68} normal block at 0x000001D12E198870, 16 bytes long.
Data: < ; > 80 EA 3B A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D12E198730, 16 bytes long.
Data: <@ ; > 40 E9 3B A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D12E1986E0, 16 bytes long.
Data: < W8 > F8 57 38 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D12E197F10, 16 bytes long.
Data: < W8 > D8 57 38 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D12E1985A0, 16 bytes long.
Data: <P 8 > 50 04 38 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D12E197BA0, 16 bytes long.
Data: <0 8 > 30 04 38 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D12E197B50, 16 bytes long.
Data: < 8 > E0 02 38 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D12E197B00, 16 bytes long.
Data: < 8 > 10 04 38 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D12E198370, 16 bytes long.
Data: <p 8 > 70 04 38 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D12E198320, 16 bytes long.
Data: < 6 > 18 C0 36 A8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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