Task 38642252
| Name | p38_3_A08_A20_r0_1-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND8125_1 |
| Workunit | 31587325 |
| Created | 6 May 2026, 2:12:14 UTC |
| Sent | 6 May 2026, 2:12:21 UTC |
| Report deadline | 11 May 2026, 2:12:21 UTC |
| Received | 10 May 2026, 4:39:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647413 |
| Run time | 21 hours 56 min 21 sec |
| CPU time | 20 hours 52 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,144.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 618.40 MB |
| Peak swap size | 2.16 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
22:13:49 (12544): wrapper (7.9.26016): starting
22:13:49 (12544): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A20_0.pdb
QB_A08_A20_0.xml
QB_A08_A20.inpcrd
QB_A08_A20_input.yaml
QB_A08_A20.pdb
QB_A08_A20.prmtop
QB_A08_A20_sys.xml
run.bat
run.sh
22:13:52 (12544): Library/usr/bin/tar.exe exited; CPU time 0.031250
22:13:52 (12544): 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\14\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\14\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) : {3835447} normal block at 0x00000295DCC2C620, 8 bytes long.
Data: < > 00 00 BE DC 95 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000295DE8B5150, 1080 bytes long.
Data: < l > C0 14 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000295DCC320F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:48:37 (15844): wrapper (7.9.26016): starting
06:48:37 (15844): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1794} normal block at 0x0000017352784D90, 8 bytes long.
Data: < Rs > 00 00 A8 52 73 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000017352785680, 1080 bytes long.
Data: <4 , > 34 0A 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00
Object dump complete.
16:15:59 (4476): wrapper (7.9.26016): starting
16:15:59 (4476): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1794} normal block at 0x000001C978EB4B20, 8 bytes long.
Data: < *y > 00 00 2A 79 C9 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001C978EB5780, 1080 bytes long.
Data: <| > 7C 1B 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
Object dump complete.
12:42:38 (12416): wrapper (7.9.26016): starting
12:42:38 (12416): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1794} normal block at 0x0000022E204C5100, 8 bytes long.
Data: < . > 00 00 8F 20 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000022E204C5680, 1080 bytes long.
Data: <8 L > 38 0C 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
20:10:54 (1948): wrapper (7.9.26016): starting
20:10:54 (1948): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
00:39:24 (1948): C:/Windows/system32/cmd.exe exited; CPU time 15011.968750
00:39:24 (1948): 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: 205302311 bytes.
Dumping objects ->
{1883} normal block at 0x000001FEC07C3DA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1872} normal block at 0x000001FEC07C37F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1861} normal block at 0x000001FEC07C3940, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1850} normal block at 0x000001FEC07C3D30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1839} normal block at 0x000001FEC07C39B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1808} normal block at 0x000001FEC07AB4F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1797} normal block at 0x000001FEC07BF570, 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) : {1794} normal block at 0x000001FEC07C4840, 8 bytes long.
Data: < > 00 00 BF C0 FE 01 00 00
{1032} normal block at 0x000001FEC07ADF00, 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 0x000001FEC07C48E0, 8 bytes long.
Data: < X| > B0 58 7C C0 FE 01 00 00
{295} normal block at 0x000001FEC07B0040, 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 0x000001FEC07C4F20, 16 bytes long.
Data: < W| > B8 57 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FEC07C4E80, 16 bytes long.
Data: < W| > 90 57 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001FEC07C0330, 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 0x000001FEC07C46B0, 16 bytes long.
Data: <hW| > 68 57 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FEC07C4C50, 16 bytes long.
Data: <@W| > 40 57 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FEC07C50B0, 16 bytes long.
Data: < W| > 18 57 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FEC07C4E30, 16 bytes long.
Data: < V| > F0 56 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FEC07C3A90, 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 0x000001FEC07C5330, 16 bytes long.
Data: <( { > 28 8F 7B C0 FE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FEC07C01B0, 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 0x000001FEC07C4660, 16 bytes long.
Data: < { > 00 8F 7B C0 FE 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001FEC07C4C00, 16 bytes long.
Data: < { > D8 8E 7B C0 FE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FEC07C4DE0, 16 bytes long.
Data: < { > B0 8E 7B C0 FE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FEC07C47F0, 16 bytes long.
Data: < { > 88 8E 7B C0 FE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FEC07C45C0, 16 bytes long.
Data: <` { > 60 8E 7B C0 FE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FEC07C4520, 16 bytes long.
Data: <8 { > 38 8E 7B C0 FE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FEC07C0570, 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 0x000001FEC07C4F70, 16 bytes long.
Data: < { > 10 8E 7B C0 FE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FEC07B8E10, 320 bytes long.
Data: <pO| p | > 70 4F 7C C0 FE 01 00 00 70 05 7C C0 FE 01 00 00
{274} normal block at 0x000001FEC07C4FC0, 16 bytes long.
Data: < V| > D0 56 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FEC07C53D0, 16 bytes long.
Data: < V| > A8 56 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FEC07C03F0, 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 0x000001FEC07C4610, 16 bytes long.
Data: < V| > 80 56 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FEC07BFCD0, 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 0x000001FEC07C44D0, 16 bytes long.
Data: < U| > C8 55 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FEC07C4570, 16 bytes long.
Data: < U| > A0 55 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FEC07C5060, 16 bytes long.
Data: <xU| > 78 55 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FEC07C4BB0, 16 bytes long.
Data: <PU| > 50 55 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FEC07C4B60, 16 bytes long.
Data: <(U| > 28 55 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FEC07C4D90, 16 bytes long.
Data: < U| > 00 55 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FEC07C5380, 16 bytes long.
Data: < 7| > 80 37 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001FEC07C3780, 40 bytes long.
Data: < S| z > 80 53 7C C0 FE 01 00 00 F0 B4 7A C0 FE 01 00 00
{260} normal block at 0x000001FEC07C4700, 16 bytes long.
Data: < T| > E0 54 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FEC07C5420, 16 bytes long.
Data: < T| > B8 54 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001FEC07BFC10, 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 0x000001FEC07C4890, 16 bytes long.
Data: < T| > 90 54 7C C0 FE 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FEC07C5490, 992 bytes long.
Data: < H| { > 90 48 7C C0 FE 01 00 00 10 FC 7B C0 FE 01 00 00
{92} normal block at 0x000001FEC07C02D0, 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 0x000001FEC07BAFC0, 16 bytes long.
Data: < { > 00 F5 7B C0 FE 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001FEC07BF500, 40 bytes long.
Data: < { | > C0 AF 7B C0 FE 01 00 00 D0 02 7C C0 FE 01 00 00
{69} normal block at 0x000001FEC07BA4D0, 16 bytes long.
Data: < > 80 EA 17 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FEC07BA200, 16 bytes long.
Data: <@ > 40 E9 17 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001FEC07BA3E0, 16 bytes long.
Data: < W > F8 57 14 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FEC07BAF20, 16 bytes long.
Data: < W > D8 57 14 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FEC07BAF70, 16 bytes long.
Data: <P > 50 04 14 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FEC07BAE80, 16 bytes long.
Data: <0 > 30 04 14 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FEC07BA5C0, 16 bytes long.
Data: < > E0 02 14 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FEC07BADE0, 16 bytes long.
Data: < > 10 04 14 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FEC07BA570, 16 bytes long.
Data: <p > 70 04 14 95 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FEC07BA980, 16 bytes long.
Data: < > 18 C0 12 95 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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