Task 38580427
| Name | JNK1_A34_A12_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2660_0 |
| Workunit | 31545252 |
| Created | 11 Dec 2025, 14:34:05 UTC |
| Sent | 11 Dec 2025, 14:34:14 UTC |
| Report deadline | 16 Dec 2025, 14:34:14 UTC |
| Received | 13 Dec 2025, 21:57:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 521288 |
| Run time | 2 days 6 hours 35 min 28 sec |
| CPU time | 2 days 6 hours 31 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 30,555.96 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 599.14 MB |
| Peak swap size | 10.02 GB |
| Peak disk usage | 3.51 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
15:35:11 (26384): wrapper (7.9.26016): starting
15:35:11 (26384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_equil.pdb
QB_A34_A12.inpcrd
QB_A34_A12_input.yaml
QB_A34_A12_mdlambda.pdb
QB_A34_A12_min.pdb
QB_A34_A12_npt.pdb
QB_A34_A12_out_merged_nowater.pdb
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
QB_A34_A12_therm.pdb
run.bat
run.sh
15:35:13 (26384): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:35:13 (26384): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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) : {3835562} normal block at 0x000001CF46AFD670, 8 bytes long.
Data: < ZH > 00 00 5A 48 CF 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001CF46AEDA90, 1080 bytes long.
Data: < o > B0 6F 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001CF46AF1100, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:46:13 (24652): wrapper (7.9.26016): starting
18:46:13 (24652): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850245} normal block at 0x0000023A1320DC10, 8 bytes long.
Data: < : > 00 00 BD 14 3A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x0000023A131FDA90, 1080 bytes long.
Data: < d > 08 64 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023A132014C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:18:01 (22324): wrapper (7.9.26016): starting
17:18:01 (22324): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850245} normal block at 0x000001EC9575E390, 8 bytes long.
Data: < > 00 00 1C 97 EC 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001EC9574DA90, 1080 bytes long.
Data: < 9 > 88 39 00 00 CD CD CD CD E0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EC95750C00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:39:46 (21228): wrapper (7.9.26016): starting
00:39:46 (21228): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "X:\BOINC_Data\02_9002\slots\0\tmp" existiert bereits.
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
22:53:24 (21228): C:/Windows/system32/cmd.exe exited; CPU time 79982.359375
22:53:24 (21228): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 1524351619 bytes.
Dumping objects ->
{3850334} normal block at 0x000001D6BF16DE00, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850323} normal block at 0x000001D6BF16D700, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850312} normal block at 0x000001D6BD4C5FB0, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3850301} normal block at 0x000001D6BD4C6100, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850290} normal block at 0x000001D6BD4C5ED0, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3850259} normal block at 0x000001D6BF1BAA20, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3850248} normal block at 0x000001D6BF164C70, 195 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) : {3850245} normal block at 0x000001D6BD4BB7E0, 8 bytes long.
Data: < G½Ö > 00 00 47 BD D6 01 00 00
{3849418} normal block at 0x000001D6BF164A70, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848640} normal block at 0x000001D6BD4BB790, 8 bytes long.
Data: < ÚJ½Ö > 90 DA 4A BD D6 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D6BD4AF800, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D6BD4B2410, 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 0x000001D6BD4C6D80, 16 bytes long.
Data: <èxL½Ö > E8 78 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D6BD4C6790, 16 bytes long.
Data: <ÀxL½Ö > C0 78 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D6BD4C0810, 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 0x000001D6BD4C6E70, 16 bytes long.
Data: < xL½Ö > 98 78 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D6BD4C7500, 16 bytes long.
Data: <pxL½Ö > 70 78 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D6BD4C6FB0, 16 bytes long.
Data: <HxL½Ö > 48 78 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D6BD4C6BA0, 16 bytes long.
Data: < xL½Ö > 20 78 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D6BD4C6090, 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 0x000001D6BD4C7460, 16 bytes long.
Data: <è K½Ö > E8 15 4B BD D6 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D6BD4C0E10, 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 0x000001D6BD4C72D0, 16 bytes long.
Data: <À K½Ö > C0 15 4B BD D6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D6BD4C6D30, 16 bytes long.
Data: < K½Ö > 98 15 4B BD D6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D6BD4C6A60, 16 bytes long.
Data: <p K½Ö > 70 15 4B BD D6 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D6BD4C73C0, 16 bytes long.
Data: <H K½Ö > 48 15 4B BD D6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D6BD4C6920, 16 bytes long.
Data: < K½Ö > 20 15 4B BD D6 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D6BD4C70A0, 16 bytes long.
Data: <ø K½Ö > F8 14 4B BD D6 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D6BD4C0AB0, 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 0x000001D6BD4C7320, 16 bytes long.
Data: <Ð K½Ö > D0 14 4B BD D6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D6BD4B14D0, 320 bytes long.
Data: < sL½Ö ° L½Ö > 20 73 4C BD D6 01 00 00 B0 0A 4C BD D6 01 00 00
{274} normal block at 0x000001D6BD4C6F60, 16 bytes long.
Data: < xL½Ö > 00 78 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D6BD4C6E20, 16 bytes long.
Data: <ØwL½Ö > D8 77 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D6BD4C0570, 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 0x000001D6BD4C6F10, 16 bytes long.
Data: <°wL½Ö > B0 77 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D6BD4C08D0, 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 0x000001D6BD4C66F0, 16 bytes long.
Data: <øvL½Ö > F8 76 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D6BD4C67E0, 16 bytes long.
Data: <ÐvL½Ö > D0 76 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D6BD4C71E0, 16 bytes long.
Data: <¨vL½Ö > A8 76 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D6BD4C6B50, 16 bytes long.
Data: < vL½Ö > 80 76 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D6BD4C6BF0, 16 bytes long.
Data: <XvL½Ö > 58 76 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D6BD4C6600, 16 bytes long.
Data: <0vL½Ö > 30 76 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D6BD4C6EC0, 16 bytes long.
Data: < cL½Ö > A0 63 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D6BD4C63A0, 40 bytes long.
Data: <ÀnL½Ö ª ¿Ö > C0 6E 4C BD D6 01 00 00 20 AA 1B BF D6 01 00 00
{260} normal block at 0x000001D6BD4C6AB0, 16 bytes long.
Data: < vL½Ö > 10 76 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D6BD4C68D0, 16 bytes long.
Data: <èuL½Ö > E8 75 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D6BD4C0330, 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 0x000001D6BD4C6CE0, 16 bytes long.
Data: <ÀuL½Ö > C0 75 4C BD D6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D6BD4C75C0, 992 bytes long.
Data: <àlL½Ö 0 L½Ö > E0 6C 4C BD D6 01 00 00 30 03 4C BD D6 01 00 00
{92} normal block at 0x000001D6BD4C09F0, 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 0x000001D6BD4BBF60, 16 bytes long.
Data: <°æJ½Ö > B0 E6 4A BD D6 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001D6BD4AE6B0, 40 bytes long.
Data: <`¿K½Ö ð L½Ö > 60 BF 4B BD D6 01 00 00 F0 09 4C BD D6 01 00 00
{69} normal block at 0x000001D6BD4BC0F0, 16 bytes long.
Data: < ê" ÷ > 80 EA 22 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D6BD4BB650, 16 bytes long.
Data: <@é" ÷ > 40 E9 22 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D6BD4BB6F0, 16 bytes long.
Data: <øW ÷ > F8 57 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D6BD4BBBF0, 16 bytes long.
Data: <ØW ÷ > D8 57 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D6BD4BBCE0, 16 bytes long.
Data: <P ÷ > 50 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D6BD4BB6A0, 16 bytes long.
Data: <0 ÷ > 30 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D6BD4BBA10, 16 bytes long.
Data: <à ÷ > E0 02 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D6BD4BC0A0, 16 bytes long.
Data: < ÷ > 10 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D6BD4BBE20, 16 bytes long.
Data: <p ÷ > 70 04 1F 07 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D6BD4BC050, 16 bytes long.
Data: < À ÷ > 18 C0 1D 07 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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