Task 38634603
| Name | cdk8_A31_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-3-6-RND6762_0 |
| Workunit | 31583137 |
| Created | 28 Apr 2026, 7:30:04 UTC |
| Sent | 28 Apr 2026, 7:30:08 UTC |
| Report deadline | 3 May 2026, 7:30:08 UTC |
| Received | 29 Apr 2026, 6:13:38 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648619 |
| Run time | 6 hours 49 min 26 sec |
| CPU time | 6 hours 49 min 26 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 | 863.79 MB |
| Peak swap size | 10.38 GB |
| Peak disk usage | 3.26 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
23:13:42 (3896): wrapper (7.9.26016): starting
23:13:42 (3896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A09_0.pdb
QB_A31_A09_0.xml
QB_A31_A09.inpcrd
QB_A31_A09_input.yaml
QB_A31_A09.pdb
QB_A31_A09.prmtop
QB_A31_A09_sys.xml
run.bat
run.sh
23:13:44 (3896): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:13:44 (3896): 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.
tar: run.log: file changed as we read it
08:12:13 (3896): C:/Windows/system32/cmd.exe exited; CPU time 24566.031250
08:12:13 (3896): 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: 415162621 bytes.
Dumping objects ->
{3835650} normal block at 0x000001379582B210, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835639} normal block at 0x000001379582A9C0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835628} normal block at 0x00000137939C56D0, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835617} normal block at 0x00000137939C5660, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835606} normal block at 0x00000137939C5200, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835575} normal block at 0x0000013795819230, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835564} normal block at 0x0000013795828B10, 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) : {3835561} normal block at 0x00000137939BADB0, 8 bytes long.
Data: < ”7 > 00 00 02 94 37 01 00 00
{3834735} normal block at 0x0000013795829310, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x00000137939BAEA0, 8 bytes long.
Data: <àQ‡•7 > E0 51 87 95 37 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000137939B0F70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000137939B1D00, 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 0x00000137939C6850, 16 bytes long.
Data: <¨oœ“7 > A8 6F 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000137939C67B0, 16 bytes long.
Data: < oœ“7 > 80 6F 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000137939C05F0, 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 0x00000137939C5F90, 16 bytes long.
Data: <Xoœ“7 > 58 6F 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000137939C5F40, 16 bytes long.
Data: <0oœ“7 > 30 6F 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000137939C5EF0, 16 bytes long.
Data: < oœ“7 > 08 6F 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000137939C5EA0, 16 bytes long.
Data: <ànœ“7 > E0 6E 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000137939C5510, 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 0x00000137939C5E00, 16 bytes long.
Data: < òš“7 > 98 F2 9A 93 37 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000137939C0530, 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 0x00000137939C66C0, 16 bytes long.
Data: <pòš“7 > 70 F2 9A 93 37 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000137939C6530, 16 bytes long.
Data: <Hòš“7 > 48 F2 9A 93 37 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000137939C6B70, 16 bytes long.
Data: < òš“7 > 20 F2 9A 93 37 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000137939C6440, 16 bytes long.
Data: <øñš“7 > F8 F1 9A 93 37 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000137939C6170, 16 bytes long.
Data: <Ðñš“7 > D0 F1 9A 93 37 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000137939C6350, 16 bytes long.
Data: <¨ñš“7 > A8 F1 9A 93 37 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000137939C0590, 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 0x00000137939C6940, 16 bytes long.
Data: < ñš“7 > 80 F1 9A 93 37 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000137939AF180, 320 bytes long.
Data: <@iœ“7 œ“7 > 40 69 9C 93 37 01 00 00 90 05 9C 93 37 01 00 00
{274} normal block at 0x00000137939C6800, 16 bytes long.
Data: <Ànœ“7 > C0 6E 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000137939C6260, 16 bytes long.
Data: < nœ“7 > 98 6E 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000137939C0230, 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 0x00000137939C5DB0, 16 bytes long.
Data: <pnœ“7 > 70 6E 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000137939BFB10, 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 0x00000137939C6C10, 16 bytes long.
Data: <¸mœ“7 > B8 6D 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000137939C6580, 16 bytes long.
Data: < mœ“7 > 90 6D 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000137939C6670, 16 bytes long.
Data: <hmœ“7 > 68 6D 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000137939C5D60, 16 bytes long.
Data: <@mœ“7 > 40 6D 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000137939C6120, 16 bytes long.
Data: < mœ“7 > 18 6D 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000137939C60D0, 16 bytes long.
Data: <ðlœ“7 > F0 6C 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000137939C6B20, 16 bytes long.
Data: < Tœ“7 > A0 54 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000137939C54A0, 40 bytes long.
Data: < kœ“7 0’ •7 > 20 6B 9C 93 37 01 00 00 30 92 81 95 37 01 00 00
{260} normal block at 0x00000137939C68F0, 16 bytes long.
Data: <Ðlœ“7 > D0 6C 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000137939C6760, 16 bytes long.
Data: <¨lœ“7 > A8 6C 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000137939C0290, 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 0x00000137939C5D10, 16 bytes long.
Data: < lœ“7 > 80 6C 9C 93 37 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000137939C6C80, 992 bytes long.
Data: < ]œ“7 œ“7 > 10 5D 9C 93 37 01 00 00 90 02 9C 93 37 01 00 00
{92} normal block at 0x00000137939C0350, 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 0x00000137939BB3F0, 16 bytes long.
Data: <ð ›“7 > F0 01 9B 93 37 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000137939B01F0, 40 bytes long.
Data: <𳛓7 P œ“7 > F0 B3 9B 93 37 01 00 00 50 03 9C 93 37 01 00 00
{69} normal block at 0x00000137939BB210, 16 bytes long.
Data: < êÖvö > 80 EA D6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000137939BB1C0, 16 bytes long.
Data: <@éÖvö > 40 E9 D6 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000137939BAA40, 16 bytes long.
Data: <øWÓvö > F8 57 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000137939BB170, 16 bytes long.
Data: <ØWÓvö > D8 57 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000137939BB0D0, 16 bytes long.
Data: <P Óvö > 50 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000137939BB670, 16 bytes long.
Data: <0 Óvö > 30 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000137939BB710, 16 bytes long.
Data: <à Óvö > E0 02 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000137939BB8F0, 16 bytes long.
Data: < Óvö > 10 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000137939BB6C0, 16 bytes long.
Data: <p Óvö > 70 04 D3 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000137939BB8A0, 16 bytes long.
Data: < ÀÑvö > 18 C0 D1 76 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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